Information card for entry 7117138

Structure parameters

• Formula: C82 H20 Cl4
• Calculated formula: C82 H20 Cl4
• SMILES: ClC(Cl)C(Cl)Cl.c12c3c4c5C67C8=C9c%10c%11c%12c%13c%14c%15c%16c%13c%13c%17c%18c%19c%20c%21c%22c%23c%24c%25c%26c(C%27%11[C@H]%11c%28ccccc%28[C@](CC[C@]%287c7ccccc7[C@@H](C16c1c9c(c6c7c9c%29c(c%30c%20c%22c(c4%24)c3c%30c%29c2c17)c%19c(c%16%18)c9c%156)c%10%14)C%28)(C%11)C8%27c5%25)c%12c%13c(c%17%21)c%23%26
• Title of publication: A single cis-2 regioisomer of ethylene-tethered indene dimer-fullerene adduct as an electron-acceptor in polymer solar cells
• Authors of publication: Ran Tao; Tomokazu Umeyama; Tomohiro Higashino; Tomoyuki Koganezawa; Hiroshi Imahori
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8233
• a: 17.0287 ± 0.0017 Å
• b: 18.1277 ± 0.0017 Å
• c: 29.437 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9086.9 ± 1.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No