Information card for entry 4323394

Structure parameters

• Common name: Cyanocobalamin 8-butanamide
• Chemical name: Cyanocobalamin 8-butanamide hydrate
• Formula: C64 H127 Co N12 O31 P
• Calculated formula: C65 H87 Co N13 O38 P
• Title of publication: Side Chain Entropy and the Activation of Organocobalamins for Carbon-Cobalt Bond Homolysis: Synthesis, Characterization, and Thermolysis of the Neopentyl Derivative of a Unique Cobalamin Analog Lacking a c Side Chain
• Authors of publication: Kenneth L. Brown; Shifa Cheng; Jeffrey D. Zubkowski; Edward J. Valente
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 1772 - 1781
• a: 16.041 ± 0.011 Å
• b: 21.936 ± 0.015 Å
• c: 25.43 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8948 ± 10 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections: 0.1207
• Weighted residual factors for significantly intense reflections: 0.1083
• Goodness-of-fit parameter for all reflections: 0.713
• Goodness-of-fit parameter for significantly intense reflections: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No