Information card for entry 7204448

Structure parameters

• Formula: C46 H40 Br2 O6
• Calculated formula: C46 H40 Br2 O6
• SMILES: Brc1c(c2c(cccc2Br)C2(c3ccccc3Oc3ccccc23)OCC[C@H](O)C)c(ccc1)C1(c2ccccc2Oc2ccccc12)OCC[C@H](O)C
• Title of publication: Electrochiroptical response of a hexaarylethane derivative with a helical ??-skeleton: drastic UV???Vis and CD spectral changes upon electrolysis of 4???,5???-dibromodispiro[xanthene-9,9???(9???H,10???H)-phenanthrene-10???,9???-xanthene]
• Authors of publication: Suzuki, Takanori; Yamamoto, Rie; Higuchi, Hiroki; Hirota, Erika; Ohkita, Masakazu; Tsuji, Takashi
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 1937
• a: 21.614 ± 0.002 Å
• b: 9.8916 ± 0.0008 Å
• c: 9.674 ± 0.0004 Å
• α: 90°
• β: 113.459 ± 0.002°
• γ: 90°
• Cell volume: 1897.3 ± 0.2 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No