Information card for entry 1515121

Structure parameters

• Formula: C19 H23 N7 O11
• Calculated formula: C19 H23 N7 O11
• SMILES: C(=O)(Nc1cc(cc(c1)N(=O)=O)N(=O)=O)Nc1cc(cc(c1)N(=O)=O)N(=O)=O.C(=O)(C)[O-].C[N+](C)(C)C
• Title of publication: Changing and challenging times for service crystallography
• Authors of publication: Coles, Simon J.; Gale, Philip A.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 683
• a: 9.525 ± 0.012 Å
• b: 11.38 ± 0.015 Å
• c: 12.488 ± 0.016 Å
• α: 107.619 ± 0.015°
• β: 97.507 ± 0.01°
• γ: 104.894 ± 0.016°
• Cell volume: 1214 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.23
• Weighted residual factors for all reflections included in the refinement: 0.2674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No