Information card for entry 4104114

Structure parameters

• Formula: C14 H12 Cl N O2
• Calculated formula: C14 H12 Cl N O2
• SMILES: Clc1cccc(c1C)Nc1c(C(=O)O)cccc1
• Title of publication: Polymer-Induced Heteronucleation of Tolfenamic Acid: Structural Investigation of a Pentamorph
• Authors of publication: Vilmalí López-Mejías; Jeff W. Kampf; Adam J. Matzger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 4554 - 4555
• a: 7.6488 ± 0.0013 Å
• b: 9.016 ± 0.0015 Å
• c: 9.4184 ± 0.0015 Å
• α: 107.385 ± 0.003°
• β: 92.062 ± 0.003°
• γ: 101.662 ± 0.003°
• Cell volume: 603.81 ± 0.17 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No