Information card for entry 7037341

Structure parameters

• Chemical name: 4-Methylbenzoxazol-2-yl-carboxamide
• Formula: C10 H10 N2 O2
• Calculated formula: C10 H10 N2 O2
• SMILES: C(c1oc2cccc(c2n1)C)C(=O)N
• Title of publication: Group 13 metal complexes containing the bis-(4-methylbenzoxazol-2-yl)-methanide ligand.
• Authors of publication: Dauer, David-R; Flügge, Melchior; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 6149 - 6158
• a: 7.79 ± 0.002 Å
• b: 7.974 ± 0.002 Å
• c: 8.279 ± 0.003 Å
• α: 93.24 ± 0.02°
• β: 115.09 ± 0.03°
• γ: 99.95 ± 0.02°
• Cell volume: 453.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No