Information card for entry 7205622

Structure parameters

• Chemical name: Cyclohexane-1,2,4,5-tetracarboxylic acid:2(Isoquinolin-3(2H)-one),H2O
• Formula: C28 H28 N2 O11
• Calculated formula: C28 H28 N2 O11
• SMILES: [nH]1c(=O)cc2ccccc2c1.[nH]1c(=O)cc2ccccc2c1.OC(=O)C1CC(C(CC1C(=O)O)C(=O)O)C(=O)O.O
• Title of publication: Formation of different photodimers of isoquinolinone by irradiation of solid molecular compounds
• Authors of publication: Cao, Deng-Ke; Sreevidya, Thekku V.; Botoshansky, Mark; Golden, Gilad; Benedict, Jason B.; Kaftory, Menahem
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3181
• a: 13.372 ± 0.003 Å
• b: 7.167 ± 0.001 Å
• c: 28.248 ± 0.006 Å
• α: 90°
• β: 108.79 ± 0.03°
• γ: 90°
• Cell volume: 2562.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No