Information card for entry 4302064

Structure parameters

• Chemical name: bis{4-[(pyrazol-1-yl)methyl]benzamide} (Ph2-acac)2 Ni(II) bis{ethanol} (Ph2-acac)2 Ni(II)
• Formula: C86 H78 N6 Ni2 O12
• Calculated formula: C86 H78 N6 Ni2 O12
• SMILES: C1(=CC(c2ccccc2)=[O][Ni]2([n]3cccn3Cc3ccc(cc3)C(=O)N)(O1)([n]1cccn1Cc1ccc(cc1)C(=O)N)OC(=CC(c1ccccc1)=[O]2)c1ccccc1)c1ccccc1.[Ni]12(OC(=CC(=[O]2)c2ccccc2)c2ccccc2)(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)([OH]CC)[OH]CC
• Title of publication: Establishing Amide...Amide Reliability and Synthon Transferability in the Supramolecular Assembly of Metal-Containing One-Dimensional Architectures
• Authors of publication: Christer B. Aakeröy; Benjamin M. T. Scott; Michelle M. Smith; Joaquin F. Urbina; John Desper
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4052 - 4061
• a: 9.017 ± 0.0006 Å
• b: 12.3493 ± 0.0008 Å
• c: 17.6357 ± 0.0012 Å
• α: 86.319 ± 0.001°
• β: 78.089 ± 0.001°
• γ: 72.241 ± 0.001°
• Cell volume: 1830 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No