Information card for entry 2009319

Structure parameters

• Chemical name: O,O-two(β-trinitrideethyl)-α-p-toluenesulfonamido-α-m- nitrobenzalphospite
• Formula: C18 H21 N8 O7 P S
• Calculated formula: C18 H21 N8 O7 P S
• SMILES: P(=O)(OCCN=N#N)(OCCN=N#N)C(NS(=O)(=O)c1ccc(cc1)C)c1cc(N(=O)=O)ccc1
• Title of publication: Bis(2-azidoethyl) [(3-methylphenyl)(<i>p</i>-toluenesulfonamido)methyl]phosphonate
• Authors of publication: Zhang, Jin-nan; Ye, Ling; Xi, Hong-wei; Li, Qi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: IUC9900157
• a: 19.477 ± 0.004 Å
• b: 17.178 ± 0.003 Å
• c: 15.262 ± 0.003 Å
• α: 90°
• β: 107.23 ± 0.03°
• γ: 90°
• Cell volume: 4877.1 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.232
• Weighted residual factors for significantly intense reflections: 0.161
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No