Information card for entry 2102052

Structure parameters

• Chemical name: (3-cyanopropyl)[(R)-1-phenylethylamine]cobaloxime
• Formula: C20 H4 Co D27 N6 O4
• Calculated formula: C20 H31 Co N6 O4
• SMILES: [Co]12(N(=O)=C(C(=N1=O)C)C)([N](O)=C(C(=[N]2O)C)C)([NH2][C@H](C)c1ccccc1)CCCC#N
• 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: 9.6772 ± 0.0001 Å
• b: 13.8988 ± 0.0002 Å
• c: 8.9432 ± 0.0001 Å
• α: 90°
• β: 96.322 ± 0.001°
• γ: 90°
• Cell volume: 1195.56 ± 0.03 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: 0.0292
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No