Information card for entry 4339897

Structure parameters

• Formula: C20 H49 Br N9 O P3
• Calculated formula: C20 H49 Br N9 O P3
• SMILES: [Br-].[P+]12(N(P(=NP(=N1)(NC(C)C)NC(C)C)(NC(C)C)NC(C)C)CC(=O)N2C(C)C)NC(C)C
• Title of publication: Alkylation and acylation of cyclotriphosphazenes.
• Authors of publication: Benson, Mark A.; Zacchini, Stefano; Boomishankar, Ramamoorthy; Chan, Yuri; Steiner, Alexander
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 7097 - 7108
• a: 15.875 ± 0.005 Å
• b: 11.885 ± 0.004 Å
• c: 17.003 ± 0.006 Å
• α: 90°
• β: 99.245 ± 0.006°
• γ: 90°
• Cell volume: 3166.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.138
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No