Information card for entry 4509013

Structure parameters

• Formula: C7 H7 N O2
• Calculated formula: C7 H7 N O2
• SMILES: O=N(=O)c1ccc(cc1)C
• Title of publication: Molecular and Crystal Structure of Low Melting Nitrotoluene Isomers
• Authors of publication: Yakovenko, Andrey A.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 57
• a: 13.6516 ± 0.0019 Å
• b: 6.3323 ± 0.0009 Å
• c: 15.573 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1346.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No