Information card for entry 7204447

Structure parameters

• Formula: C40 H28 O2
• Calculated formula: C40 H28 O2
• SMILES: O1c2c(C3(c4c(c(ccc4)C)c4c(cccc4C)C43c3ccccc3Oc3ccccc43)c3c1cccc3)cccc2
• 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: 10.059 ± 0.005 Å
• b: 14.309 ± 0.007 Å
• c: 19.109 ± 0.01 Å
• α: 90°
• β: 97.049 ± 0.007°
• γ: 90°
• Cell volume: 2730 ± 2 ų
• Cell temperature: 153.2 K
• Number of distinct elements: 3
• 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: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.41
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No