Information card for entry 7211969

Structure parameters

• Common name: Methyl 2-(9H-carbazol-9-yl)benzoate
• Formula: C20 H15 N O2
• Calculated formula: C20 H15 N O2
• SMILES: n1(c2ccccc2c2ccccc12)c1c(cccc1)C(=O)OC
• Title of publication: Pressure as a tool in crystal engineering: inducing a phase transition in a high-Z′ structure
• Authors of publication: Johnstone, Russell D. L.; Ieva, Maria; Lennie, Alistair R.; McNab, Hamish; Pidcock, Elna; Warren, John E.; Parsons, Simon
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2520
• a: 7.0316 ± 0.0006 Å
• b: 14.0254 ± 0.0019 Å
• c: 50.157 ± 0.008 Å
• α: 90°
• β: 89.796 ± 0.009°
• γ: 90°
• Cell volume: 4946.5 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 4900000 kPa
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.4762 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No