Information card for entry 7704370

Structure parameters

• Formula: C44 H31 N5 Ni O8
• Calculated formula: C44 H31 N5 Ni O8
• SMILES: [Ni]12([n]3c4c5[n]1cccc5ccc4ccc3)([n]1c3c4[n]2cccc4ccc3ccc1)(OC(=O)c1c(ncc(c1)c1ccc(C(=O)O)cc1)c1ccc(C(=O)[O-])cc1)[OH2].O
• Title of publication: H-Bonded and metal(ii)-organic architectures assembled from an unexplored aromatic tricarboxylic acid: structural variety and functional properties.
• Authors of publication: Gu, Jin-Zhong; Wan, Shi-Mao; Kirillova, Marina V.; Kirillov, Alexander M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 21
• Pages of publication: 7197 - 7209
• a: 11.3784 ± 0.0007 Å
• b: 13.1996 ± 0.0008 Å
• c: 14.5453 ± 0.0009 Å
• α: 67.404 ± 0.006°
• β: 76.097 ± 0.005°
• γ: 65.856 ± 0.006°
• Cell volume: 1831.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No