Information card for entry 7211971

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: 7.6475 ± 0.0007 Å
• b: 12.451 ± 0.003 Å
• c: 24.651 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2347.2 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 6000000 kPa
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for all reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0233
• Weighted residual factors for all reflections included in the refinement: 0.0233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0753
• Diffraction radiation wavelength: 0.4792 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No