Information card for entry 2105473

Structure parameters

• Common name: pzn10
• Formula: C18 H15 Br N O3 P
• Calculated formula: C18 H15 Br N O3 P
• SMILES: c1(ccccc1)OP(=O)(Nc1cccc(c1)Br)Oc1ccccc1
• Title of publication: Hirshfeld surface analysis of new phosphoramidates
• Authors of publication: Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 260 - 270
• a: 10.1842 ± 0.0002 Å
• b: 10.2741 ± 0.0002 Å
• c: 10.7121 ± 0.0003 Å
• α: 108.304 ± 0.0008°
• β: 94.3109 ± 0.001°
• γ: 118.084 ± 0.0009°
• Cell volume: 904.95 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No