Information card for entry 7217212

Structure parameters

• Formula: C21 H19 N3 O
• Calculated formula: C21 H19 N3 O
• SMILES: c12ccccc1n(C)c(CC/[NH+]=C/c1c([O-])ccc3ccccc13)n2
• Title of publication: Aerobic Oxidation of 1,10-Phenanthroline to Phen-dione Catalyzed by Copper(II) Complexes of a Benzimidazolyl Schiff Base
• Authors of publication: mathur, pavan; Kumar, Ravinder
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 13.1445 ± 0.0008 Å
• b: 8.7158 ± 0.0005 Å
• c: 15.1599 ± 0.0011 Å
• α: 90°
• β: 99.094 ± 0.006°
• γ: 90°
• Cell volume: 1714.96 ± 0.19 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: 0.0591
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No