Information card for entry 2002934

Structure parameters

• Chemical name: 5,6-dichlorobenzfurazan-1-oxide
• Formula: C6 H2 Cl2 N2 O2
• Calculated formula: C6 H2 Cl2 N2 O2
• Title of publication: Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide
• Authors of publication: Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 530 - 542
• a: 7.0679 ± 0.0006 Å
• b: 11.7502 ± 0.0009 Å
• c: 9.0114 ± 0.0007 Å
• α: 90°
• β: 98.563 ± 0.001°
• γ: 90°
• Cell volume: 740.05 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.11
• Weighted residual factors for significantly intense reflections: 0.106
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes