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Information card for entry 7205622
Preview
Coordinates | 7205622.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Cyclohexane-1,2,4,5-tetracarboxylic acid:2(Isoquinolin-3(2H)-one),H2O |
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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 Å3 |
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 |
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