Information card for entry 2222345

Structure parameters

• Chemical name: Dimethyl biphenyl-4,4'-dicarboxylate
• Formula: C16 H14 O4
• Calculated formula: C16 H14 O4
• SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)OC
• Title of publication: Dimethyl biphenyl-4,4'-dicarboxylate
• Authors of publication: Ritzerfeld, Verena; Pyrlik, Axel; Wang, Yutian; Englert, Ulli
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1677
• a: 7.1358 ± 0.0009 Å
• b: 5.9752 ± 0.0008 Å
• c: 29.709 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1266.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes