Information card for entry 4507755

Structure parameters

• Chemical name: 2:1 cocrystal of Temozolomide and 4-hydroxybenzaamide
• Formula: C19 H19 N13 O6
• Calculated formula: C19 H19 N13 O6
• SMILES: n12c(c(nc1)C(=O)N)nnn(c2=O)C.O=C(N)c1ncn2c1nnn(c2=O)C.O=C(c1ccc(O)cc1)N
• Title of publication: Temozolomide Cocrystals with Carboxamide Coformers
• Authors of publication: Sanphui, Palash; Babu, N. Jagadeesh; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 2208
• a: 6.9091 ± 0.0017 Å
• b: 12.3493 ± 0.0019 Å
• c: 14.141 ± 0.002 Å
• α: 106.389 ± 0.013°
• β: 92.948 ± 0.016°
• γ: 100.942 ± 0.017°
• Cell volume: 1129.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1352
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2039
• Weighted residual factors for all reflections included in the refinement: 0.2459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No