Information card for entry 7209083

Structure parameters

• Formula: C12 H22 Cl2 N12 O8
• Calculated formula: C12 H22 Cl2 N12 O8
• SMILES: [Cl-].[Cl-].O=c1n2c(nnn1C)c(nc2)C(=O)N.O.O.O=C(c1[nH+]cn2c1nnn(c2=O)C)N.[OH3+].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: 6.453 ± 0.015 Å
• b: 10.37 ± 0.02 Å
• c: 17.84 ± 0.04 Å
• α: 97.8 ± 0.04°
• β: 90.44 ± 0.04°
• γ: 98.27 ± 0.04°
• Cell volume: 1170 ± 4 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1885
• Residual factor for significantly intense reflections: 0.1274
• Weighted residual factors for significantly intense reflections: 0.2859
• Weighted residual factors for all reflections included in the refinement: 0.3157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No