Information card for entry 7211922

Structure parameters

• Formula: C21 H24 N6 O8
• Calculated formula: C21 H24 N6 O8
• SMILES: O=C(Nc1[nH]c(=O)c2ncc(nc2n1)C(OC)OC)C(C)(C)C.OC(=O)c1cc(N(=O)=O)ccc1
• Title of publication: Recognition study of substituted benzoic acids by 7-substituted pterin receptors in solution and solid phases
• Authors of publication: Goswami, Shyamaprosad; Hazra, Anita; Jana, Subrata; Fun, Hoong-Kun
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1501
• a: 8.4059 ± 0.0003 Å
• b: 11.7146 ± 0.0004 Å
• c: 11.8703 ± 0.0004 Å
• α: 92.873 ± 0.002°
• β: 92.647 ± 0.002°
• γ: 104.299 ± 0.002°
• Cell volume: 1129.18 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0509
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No