Information card for entry 4322667

Structure parameters

• Formula: C30 H24 Cu3 N9 O3
• Calculated formula: C30 H24 Cu3 N9 O3
• SMILES: [Cu]12([n]3c(cccc3c3n1[n]([Cu]1([n]4c(cccc4c4n1[n]([Cu]1([n]5c(cccc5c5n1[n]2cc5)C)C#[O])cc4)C)C#[O])cc3)C)C#[O]
• Title of publication: Polynuclear Complexes of Copper(I) and the 2-(3(5)-Pyrazolyl)-6-methylpyridine Ligand: Structures and Reactivity toward Small Molecules
• Authors of publication: Kuljeet Singh; Jeffrey R. Long; Pericles Stavropoulos
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 1073 - 1079
• a: 12.238 ± 0.004 Å
• b: 12.236 ± 0.003 Å
• c: 21.778 ± 0.006 Å
• α: 90°
• β: 95.31 ± 0.02°
• γ: 90°
• Cell volume: 3247.1 ± 1.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.0749
• Goodness-of-fit parameter for all reflections: 1.014
• Goodness-of-fit parameter for significantly intense reflections: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No