Information card for entry 7034902

Structure parameters

• Formula: C12 H8 N2 O2
• Calculated formula: C12 H8 N2 O2
• SMILES: C1(=N\O)/C(=N/O)c2cccc3cccc1c23
• Title of publication: Structural and electronic characterization of multi-electron reduced naphthalene (BIAN) cobaloximes.
• Authors of publication: Williams, Owen M.; Cowley, Alan H.; Rose, Michael J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 13017 - 13029
• a: 7.844 ± 0.003 Å
• b: 7.8009 ± 0.0029 Å
• c: 15.3089 ± 0.0059 Å
• α: 90°
• β: 92.7816 ± 0.0102°
• γ: 90°
• Cell volume: 935.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No