Information card for entry 7203889

Structure parameters

• Formula: C4 H7 N5 O6
• Calculated formula: C4 H7 N5 O6
• SMILES: N1(N(=O)=O)CC(N(=O)=O)CN(N(=O)=O)C1
• Title of publication: Synthesis of haptens and their protein conjugates for immunological determination of nitrate esters and nitramines
• Authors of publication: Blackburn, G. Michael; Beadham, Ian G.; Adams, Harry; Hutchinson, Alistair P.; Nicklin, Stephen
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 2
• Pages of publication: 225
• a: 12.339 ± 0.009 Å
• b: 6.574 ± 0.004 Å
• c: 11.163 ± 0.016 Å
• α: 90°
• β: 109.86 ± 0.08°
• γ: 90°
• Cell volume: 851.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No