Information card for entry 4112146

Structure parameters

• Formula: C9 H12 Cl N Se
• Calculated formula: C9 H12 Cl N Se
• SMILES: [Se]1(Cl)[N](Cc2c1cccc2)(C)C
• Title of publication: Isolation of a Stable Covalent Selenium Azide RSeN3
• Authors of publication: Thomas M. Klapötke; Burkhard Krumm; Kurt Polborn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 710 - 711
• a: 7.723 ± 0.002 Å
• b: 10.9085 ± 0.0011 Å
• c: 23.556 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1984.5 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.053
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections: 0.1182
• Weighted residual factors for significantly intense reflections: 0.1054
• Goodness-of-fit parameter for all reflections: 1.093
• Goodness-of-fit parameter for significantly intense reflections: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No