Information card for entry 2102054

Structure parameters

• Chemical name: (3-cyanopropyl)[(R)-1-phenylethylamine]cobaloxime
• Formula: C20 H4 Co D27 N6 O4
• Calculated formula: C20 H3.7196 Co D24.9376 N6 O4
• Title of publication: Direct Observation of Deuterium Migration in Crystalline-State Reaction by Single Crystal Neutron Diffraction II. 3-1 Photoisomerization of a Cobaloxime Complex
• Authors of publication: Ohhara, Takashi; Harada, Jun; Ohashi, Yuji; Tanaka, Ichiro; Kumazawa, Shintaro; Niimura, Nobuo
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 245 - 253
• a: 9.1579 ± 0.0001 Å
• b: 13.9694 ± 0.0002 Å
• c: 9.2757 ± 0.0001 Å
• α: 90 ± 0.005°
• β: 99.954 ± 0.001°
• γ: 90 ± 0.005°
• Cell volume: 1168.78 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.2853
• Goodness-of-fit parameter for all reflections: 1.108
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.06 Å
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No