Information card for entry 2105986

Structure parameters

• Formula: C10.98 H7 Br0.02 Cl N3.98 O2
• Calculated formula: C10.98 H7 Br0.02 Cl N3.98 O2
• Title of publication: Isomorphism and solid solution as shown by an accurate high-resolution diffraction experiment
• Authors of publication: Poulain, Agnieszka; Kubicki, Maciej; Lecomte, Claude
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 973 - 982
• a: 9.3618 ± 0.0002 Å
• b: 9.6497 ± 0.0002 Å
• c: 12.9909 ± 0.0002 Å
• α: 90°
• β: 105.428 ± 0.002°
• γ: 90°
• Cell volume: 1131.29 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.021
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0217
• Weighted residual factors for all reflections included in the refinement: 0.0217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No