Information card for entry 2239886

Structure parameters

• Chemical name: Poly[aqua[μ-1,1'-(9,9-dimethyl-9<i>H</i>-fluoren-2,7-diyl)di-1<i>H</i>-\ imidazole](μ-naphthalene-1,4-dicarboxylato)nickel(II)]
• Formula: C33 H26 N4 Ni O5
• Calculated formula: C33 H26 N4 Ni O5
• SMILES: [Ni]12([n]3cn(cc3)c3ccc4c(c3)C(C)(C)c3c4ccc(c3)n3cncc3)(OC(=O)c3ccc(c4c3cccc4)C(=O)[O-])([OH2])[O]=C(O1)c1ccc(c3c1cccc3)C(=O)O[Ni]13([n]4cn(cc4)c4ccc5c(c4)C(C)(C)c4c5ccc(c4)n4cncc4)([OH2])[O]=C(O1)c1ccc(c4c1cccc4)C(=O)O[Ni]14([n]5cn(cc5)c5ccc6c(c5)C(C)(C)c5c6ccc(c5)n5c[n]2cc5)([OH2])[O]=C(O1)c1ccc(c2c1cccc2)C(=O)O[Ni]12([n]5cn(cc5)c5ccc6c(c5)C(C)(C)c5c6ccc(c5)n5c[n]3cc5)([OH2])[O]=C(O1)c1ccc(c3c1cccc3)C(=O)O[Ni]1([n]3cn(cc3)c3ccc5c(c3)C(C)(C)c3c5ccc(c3)n3c[n]4cc3)([OH2])[O]=C(O1)c1ccc(c3c1cccc3)C(=O)O[Ni]([n]1cn(cc1)c1ccc3c(c1)C(C)(C)c1c3ccc(c1)n1c[n]2cc1)[OH2]
• Title of publication: Crystal structure of poly[aqua[μ-1,1'-(9,9-dimethyl-9<i>H</i>-fluoren-2,7-diyl)di-1<i>H</i>-imidazole](μ-naphthalene-1,4-dicarboxylato)nickel(II)]
• Authors of publication: Zou, Hengye; Qi, Yanjuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: m324 - m325
• a: 11.1696 ± 0.0017 Å
• b: 16.161 ± 0.002 Å
• c: 16.004 ± 0.002 Å
• α: 90°
• β: 93.458 ± 0.003°
• γ: 90°
• Cell volume: 2883.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes