Information card for entry 4072679

Structure parameters

• Common name: 2-Br-C6H4CH2-Co(gH)2Py
• Chemical name: trans-bis(glyoximato)-2-bromo-benzyl-(pyridine)-cobalt(III)
• Formula: C16 H17 Br Co N5 O4
• Calculated formula: C16 H17 Br Co N5 O4
• SMILES: [Co]12(N(=O)=CC=[N]1O)(N(=O)=CC=[N]2O)([n]1ccccc1)Cc1c(Br)cccc1
• Title of publication: Hindered Rotation Leading to Nonequivalence in 2-Substituted Benzyl Cobaloximes: Structure−Property Relationship†
• Authors of publication: Mandal, Debaprasad; Gupta, B. D.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 658
• a: 8.946 ± 0.0015 Å
• b: 26.515 ± 0.0004 Å
• c: 8.198 ± 0.0013 Å
• α: 90°
• β: 110.657 ± 0.003°
• γ: 90°
• Cell volume: 1819.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0783
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No