Information card for entry 7211436

Structure parameters

• Formula: C21 H16 F2 O3
• Calculated formula: C21 H16 F2 O3
• SMILES: c1(ccc(F)cc1)c1cc(O)c(C(=O)OCC)c(c1)c1ccc(F)cc1
• Title of publication: Pseudosymmetry, polymorphism and weak interactions: 4,4′′-difluoro-5′-hydroxy-1,1′:3′,1′′-terphenyl-4′-carboxylic acid and its derivatives
• Authors of publication: Owczarzak, Anita M.; Samshuddin, Seranthimata; Narayana, Badiadka; Yathirajan, Hemmige S.; Kubicki, Maciej
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 46
• Pages of publication: 9893
• a: 6.9778 ± 0.0003 Å
• b: 11.1289 ± 0.0005 Å
• c: 11.5383 ± 0.0005 Å
• α: 96.213 ± 0.003°
• β: 98.252 ± 0.004°
• γ: 93.542 ± 0.004°
• Cell volume: 878.8 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0853
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No