Information card for entry 1549188

Structure parameters

• Formula: C62 H4 Br2 Cl2
• Calculated formula: C1.99992 H3.99984 Br2.00016 Cl2.00016 Sp
• Title of publication: An order‒disorder phase transition in the van der Waals based solvate of C60 and CClBrH2
• Authors of publication: Ye, Jin; Barrio, Maria; Céolin, René; Qureshi, Navid; Negrier, Philippe; Rietveld, Ivo B.; Tamarit, Josep Lluís
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 19
• Pages of publication: 2729
• a: 10.056 ± 0.003 Å
• b: 10.056 ± 0.003 Å
• c: 10.07 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 881.9 ± 0.4 ų
• Cell temperature: 333 K
• Ambient diffraction temperature: 333 K
• Number of distinct elements: 4
• Space group number: 191
• Hermann-Mauguin space group symbol: P 6/m m m
• Hall space group symbol: -P 6 2
• Residual factor R(I) for significantly intense reflections: 7.2171
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No