Information card for entry 2227753

Structure parameters

• Chemical name: Dimethyl 4,4'-(pyridine-2,6-diyl)dibenzoate
• Formula: C21 H17 N O4
• Calculated formula: C21 H17 N O4
• SMILES: COC(=O)c1ccc(cc1)c1cccc(n1)c1ccc(cc1)C(=O)OC
• Title of publication: Dimethyl 4,4'-(pyridine-2,6-diyl)dibenzoate
• Authors of publication: Cui, Yue; Gao, Qian; Wang, Huan-Huan; Wang, Lin; Xie, Ya-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2975
• a: 34.296 ± 0.01 Å
• b: 7.401 ± 0.002 Å
• c: 6.623 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1681.1 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes