Information card for entry 2016998

Structure parameters

• Chemical name: bis(4'-cyanobiphenyl-4-yl) butanedioate
• Formula: C30 H20 N2 O4
• Calculated formula: C30 H20 N2 O4
• SMILES: N#Cc1ccc(cc1)c1ccc(cc1)OC(=O)CCC(=O)Oc1ccc(cc1)c1ccc(cc1)C#N
• Title of publication: Two crystal forms of mesogenic bis(4'-cyanobiphenyl-4-yl) butanedioate
• Authors of publication: Hori, Kayako; Kouno, Naomi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o108 - o110
• a: 9.9235 ± 0.0011 Å
• b: 8.7879 ± 0.001 Å
• c: 13.4152 ± 0.0017 Å
• α: 90°
• β: 97.452 ± 0.01°
• γ: 90°
• Cell volume: 1160 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes