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Information card for entry 7204464
Preview
Coordinates | 7204464.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2',6'-Diphenylspiro[fluorene-9.4'-selenopyran] |
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Formula | C29 H20 Se |
Calculated formula | C29 H20 Se |
SMILES | [Se]1C(=CC2(C=C1c1ccccc1)c1c(cccc1)c1c2cccc1)c1ccccc1 |
Title of publication | Substituted 2,4,4,6-tetraphenyl-4H-selenopyrans: preparation, photocolouration and 4H-selenopyran ring geometry; an X-ray and DFT calculation study |
Authors of publication | Jiří Kroulík; Jan Čejka; Stanislav Böhm; Pavel Šebek; Stanislav Nešpůrek; Igor Koshets; Petr Sedmera; Petr Halada; Vladimír Havlíček; Bohumil Kratochvíl; Josef Kuthan |
Journal of publication | J. Chem. Soc., Perkin Trans. 2 |
Year of publication | 2002 |
Journal issue | 11 |
Pages of publication | 1909 - 1916 |
a | 10.862 ± 0.003 Å |
b | 14.597 ± 0.003 Å |
c | 27.479 ± 0.003 Å |
α | 90° |
β | 90.83 ± 0.03° |
γ | 90° |
Cell volume | 4356.4 ± 1.6 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for significantly intense reflections | 0.0828 |
Weighted residual factors for all reflections included in the refinement | 0.079 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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