Information card for entry 7210153

Structure parameters

• Formula: C9 H7 N O
• Calculated formula: C9 H7 N O
• SMILES: c1ccc2c(cccc2O)n1
• Title of publication: Synthon identification in co-crystals and polymorphs with IR spectroscopy. Primary amides as a case study
• Authors of publication: Mukherjee, Arijit; Tothadi, Srinu; Chakraborty, Shaunak; Ganguly, Somnath; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 4640
• a: 3.8348 ± 0.0009 Å
• b: 12.718 ± 0.003 Å
• c: 14.067 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 686.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No