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Information card for entry 4084254
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Coordinates | 4084254.cif |
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Original paper (by DOI) | HTML |
Chemical name | 3,8-dimethoxynaphtho[1,8-cd][1,2]diselenole |
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Formula | C12 H10 O2 Se2 |
Calculated formula | C12 H10 O2 Se2 |
SMILES | c12c(ccc3ccc(c(c13)[Se][Se]2)OC)OC |
Title of publication | [FeFe]-Hydrogenase Synthetic Mimics Based onPeri-Substituted Dichalcogenides |
Authors of publication | Figliola, Carlotta; Male, Louise; Horton, Peter N.; Pitak, Mateusz B.; Coles, Simon J.; Horswell, Sarah L.; Grainger, Richard S. |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 17 |
Pages of publication | 4449 |
a | 8.2528 ± 0.0004 Å |
b | 7.8014 ± 0.0004 Å |
c | 17.2473 ± 0.0012 Å |
α | 90° |
β | 96.989 ± 0.007° |
γ | 90° |
Cell volume | 1102.19 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0251 |
Residual factor for significantly intense reflections | 0.022 |
Weighted residual factors for significantly intense reflections | 0.0556 |
Weighted residual factors for all reflections included in the refinement | 0.0567 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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