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Information card for entry 7204463
Preview
Coordinates | 7204463.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2,4,4,6-tetraphenyl-4H-selenopyran |
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Formula | C29 H22 Se |
Calculated formula | C29 H22 Se |
SMILES | [Se]1C(=CC(C=C1c1ccccc1)(c1ccccc1)c1ccccc1)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 | 18.117 ± 0.003 Å |
b | 7.088 ± 0.001 Å |
c | 34.009 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4367.2 ± 1.3 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 3 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for significantly intense reflections | 0.0621 |
Weighted residual factors for all reflections included in the refinement | 0.0529 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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