Information card for entry 4511562

Structure parameters

• Formula: C23 H25 N11 O16
• Calculated formula: C23 H25 N11 O16
• SMILES: c1c(c([O-])c(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1c(c([O-])c(cc1N(=O)=O)N(=O)=O)N(=O)=O.C(=O)(C[N+](C)(C)C)[O-].c1[nH]cc[nH+]1.c1[nH]cc[nH+]1
• Title of publication: Two Concomitant Polymorphs of a Supramolecular Model of the Asp···His···Ser Catalytic Triad
• Authors of publication: MacDonald, John C.; Yigit, Mehmet V.; Mychajlonka, Kyle
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2248
• a: 33.908 ± 0.007 Å
• b: 7.765 ± 0.001 Å
• c: 25.389 ± 0.006 Å
• α: 90°
• β: 114.74 ± 0.02°
• γ: 90°
• Cell volume: 6071 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No