Information card for entry 4505906

Structure parameters

• Chemical name: [tris(2,2'-bipyridine-4,4'-diamine)nickel(II)] benzene-1,3-dicarboxylate-5-carboxylic acid dimethylformamide clathrate
• Formula: C51 H62 N16 Ni O10
• Calculated formula: C51 H62 N16 Ni O10
• SMILES: [Ni]123([n]4c(cc(N)cc4)c4[n]1ccc(N)c4)([n]1c(cc(N)cc1)c1[n]2ccc(N)c1)[n]1ccc(N)cc1c1[n]3ccc(N)c1.[O-]C(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: Metal Complexes of 2,2′-Bipyridine-4,4′-diamine as Metallo-Tectons for Hydrogen Bonded Networks
• Authors of publication: Rigby, Nicola; Jacobs, Tia; Reddy, Jayarama Prakasha; Hardie, Michaele J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1871
• a: 15.6484 ± 0.0014 Å
• b: 12.5861 ± 0.001 Å
• c: 27.588 ± 0.002 Å
• α: 90°
• β: 93.584 ± 0.003°
• γ: 90°
• Cell volume: 5422.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1598
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No