Information card for entry 7203888

Structure parameters

• Formula: C7 H11 N5 O8
• Calculated formula: C7 H11 N5 O8
• SMILES: N1(N(=O)=O)CC(N(=O)=O)(CN(N(=O)=O)C1)CCC(=O)O
• 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: 12.331 ± 0.002 Å
• b: 13.205 ± 0.005 Å
• c: 14.693 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2392.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0934
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.579
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No