Information card for entry 7209082

Structure parameters

• Common name: Hydrate of 1:1 cocrystal of Temozolomide and Formic acid
• Chemical name: Hydrate of 1:1 cocrystal of Temozolomide and Formic acid
• Formula: C13 H16 N12 O7
• Calculated formula: C13 H16 N12 O7
• SMILES: O=C(N)c1ncn2c1nnn(c2=O)C.O=CO.O
• Title of publication: Temozolomide hydrochloride dihydrate
• Authors of publication: Babu, N. Jagadeesh; Sanphui, Palash; Nath, Naba K.; Khandavilli, U. B. Rao; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 666
• a: 8.173 ± 0.012 Å
• b: 11.626 ± 0.017 Å
• c: 11.735 ± 0.017 Å
• α: 64.73 ± 0.02°
• β: 74.09 ± 0.03°
• γ: 89.31 ± 0.03°
• Cell volume: 963 ± 2 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: 0.118
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No