Information card for entry 4509015

Structure parameters

• Formula: C7 H7 N O2
• Calculated formula: C7 H7 N O2
• 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: 7.888 ± 0.013 Å
• b: 11.611 ± 0.018 Å
• c: 7.537 ± 0.011 Å
• α: 90°
• β: 90.15 ± 0.03°
• γ: 90°
• Cell volume: 690.3 ± 1.9 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No