Information card for entry 4505905

Structure parameters

• Chemical name: [tris(2,2'-bipyridine-4,4'-diamine)nickel(II)] diphenyl-4,4'-dicarboxylate dimethylformamide clathrate
• Formula: C50 H52 N14 Ni O6
• Calculated formula: C50 H52 N14 Ni O6
• SMILES: [Ni]123([n]4ccc(N)cc4c4[n]1ccc(N)c4)([n]1ccc(N)cc1c1[n]2ccc(N)c1)[n]1ccc(N)cc1c1[n]3ccc(N)c1.O=C([O-])c1ccc(c2ccc(C(=O)[O-])cc2)cc1.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: 23.127 ± 0.003 Å
• b: 12.6717 ± 0.0018 Å
• c: 23.131 ± 0.003 Å
• α: 90°
• β: 105.523 ± 0.005°
• γ: 90°
• Cell volume: 6531.5 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1515
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.2369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.297
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No