Information card for entry 4513053

Structure parameters

• Common name: C70 . 2 C6H2Br4 . CS2
• Formula: C83 H4 Br8 S2
• Calculated formula: C83 H4 Br8 S2
• SMILES: c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c%21c3c3c5c(c7%11)c%12c%15c3c%21c%16%19)c1c1c%20c3c%18c5c7c%17c%14c%11c%12c7c7c%14c5c3c3c1c1c2c4c2c6c8c4c5c9c(c%12c7c5c5c4c2c1c3c%145)c%10c%13%11.S=C=S.Brc1c(Br)cc(Br)c(Br)c1.Brc1cc(Br)c(Br)cc1Br
• Title of publication: Waves of Halogen‒Halogen Bond Formation in the Cocrystallization of Hexabromobenzene and 1,2,4,5-Tetrabromobenzene with C70
• Authors of publication: Ghiassi, Kamran B.; Wescott, Joseph; Chen, Susanne Y.; Balch, Alan L.; Olmstead, Marilyn M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2480
• a: 10.62 ± 0.007 Å
• b: 22.401 ± 0.014 Å
• c: 10.652 ± 0.007 Å
• α: 90°
• β: 92.62 ± 0.009°
• γ: 90°
• Cell volume: 2531 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No