Information card for entry 4302848

Structure parameters

• Formula: C14 H29 Cl N4 Ni O S
• Calculated formula: C14 H29 Cl N4 Ni O S
• Title of publication: Imidazole-Containing (N3S)-NiII Complexes Relating to Nickel Containing Biomolecules
• Authors of publication: Roxanne M. Jenkins; Michael L. Singleton; Elky Almaraz; Joseph H. Reibenspies; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 7280 - 7293
• a: 9.954 ± 0.003 Å
• b: 21.542 ± 0.008 Å
• c: 9.09 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1949.2 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No