Information card for entry 7204462

Structure parameters

• Chemical name: 2,6-Bis(4-bromophenyl)-4,4,-diphenyl-4H-selenopyran
• Formula: C29 H20 Br2 Se
• Calculated formula: C29 H20 Br2 Se
• SMILES: [Se]1C(=CC(C=C1c1ccc(Br)cc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
• 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: 12.047 ± 0.001 Å
• b: 12.814 ± 0.002 Å
• c: 16.307 ± 0.001 Å
• α: 90°
• β: 105.51 ± 0.006°
• γ: 90°
• Cell volume: 2425.6 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0697
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No