Information card for entry 7704363

Structure parameters

• Formula: C44 H31 Co N5 O8
• Calculated formula: C44 H31 Co N5 O8
• SMILES: [Co]12([n]3cccc4c3c3[n]1cccc3cc4)([n]1cccc3c1c1[n]2cccc1cc3)(OC(=O)c1cc(cnc1c1ccc(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: 11.3259 ± 0.0008 Å
• b: 13.2252 ± 0.0009 Å
• c: 14.6526 ± 0.0013 Å
• α: 67.349 ± 0.007°
• β: 76.175 ± 0.007°
• γ: 65.591 ± 0.007°
• Cell volume: 1836.1 ± 0.3 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: 0.0946
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No