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Journal logoIUCrDATA
ISSN: 2414-3146

June 2023 issue

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Cover illustration: The cross-conjugated dye 5H,11H-di­pyrrolo­[1,2-b:1′,2′-g][2,6]naphthyridine-5,11-dione has inter­esting electrochemical and photophysical properties and has become a potential candidate in singlet fission for enhancing the performance of photo-voltaic device, two-photon absorption materials and photodynamic therapy agents. In order to explore the luminescence properties of such mol­ecules in the near infrared region, the strategy of expanding the DPND conjugated system by introducing a pendant pyridine unit was adapted and 6,6′-diheptyl-3,3′-bis­[(pyridin-3-yl)ethyn­yl]-5H,5′H-di­pyrrolo­[1,2-b:1′,2′-g][2,6]naphthyridine-5,5′-dione, DPND-3Py, was synthesized. The complete mol­ecule is generated by a crystallographic centre of symmetry. The pendant heptyl chains adopt extended conformations and the dihedral angle between the pyrrole and pyridine rings is 8.18 (15)°. In the crystal, the mol­ecules are arranged in columnar stacks propagating in the [010] direction via slipped aromatic π–π stacking inter­actions. See: Xiang, Gao, Ma, Cai & Zhang [IUCrData (2023). 8, x230513].

inorganic compounds


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Ba(BF4)2(H2O)3, ortho­rhom­bic, space group C2221 at 300 K, becomes monoclinic at 280 K, space group P21. The spread of Ba—F distances is significantly larger in the LT modification, and one of the water mol­ecules in the LT form exhibits positional disorder.

metal-organic compounds


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The title dinuclear CuII complex, the two CuII mol­ecules both have a five-coordinate square-pyramidal geometry, but the mol­ecules in the axial positions are different: a water mol­ecule and a nitrate ion. All nitrate ions, water mol­ecules, and N—H groups are involved in an inter­molecular hydrogen-bond network.

organic compounds


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The complete mol­ecule of the title compound is generated by a crystallographic centre of symmetry. The pendant heptyl chains adopt extended conformations and the dihedral angle between the pyrrole and pyridine rings is 8.18 (15)°·In the crystal, the mol­ecules are arranged in columnar stacks propagating in the [010] direction via slipped aromatic π–π stacking inter­actions.

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The hydrated title compound is zwitterionic with the amine group of the me­thionyl moiety protonated and the carboxyl group of tyrosine deprotonated.

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The crystal structure of the title compound contains the host mol­ecule and acetic acid in 1:1 ratio without undergoing salt formation.
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