Information card for entry 7016978

Structure parameters

• Formula: C76 Cl29.3
• Calculated formula: C76 Cl29.3
• SMILES: ClC12C3(Cl)C4(Cl)C5(Cl)C6(Cl)C7(Cl)C8(Cl)C9C%10(Cl)C%11=C%12C%13(Cl)C%14=C%15C%12(Cl)c%12c%10c7c7c6c3c3c1c1c6c%10c%16c%17C(Cl)(C%18C%14(Cl)C%14C%19(Cl)C=%18C%16(Cl)C%16(Cl)C%18(Cl)C%10(Cl)C1(Cl)C1(Cl)C2(Cl)c2c4c4c5c8c5C8(Cl)C=9C%11(Cl)C9=C%10C(Cl)(C=%14C%139Cl)c9c%19c%16c%11c%18c1c2c1c4c5C(Cl)(C8%10Cl)c9c%111)C%15(Cl)C1(Cl)c%17c6c3c7c%121
• Title of publication: C(76) fullerene chlorides and cage transformations. Structural and theoretical study.
• Authors of publication: Ioffe, Ilya N.; Mazaleva, Olga N.; Chen, Chuanbao; Yang, Shangfeng; Kemnitz, Erhard; Troyanov, Sergey I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 41
• Pages of publication: 11005 - 11011
• a: 23.108 ± 0.001 Å
• b: 27.592 ± 0.002 Å
• c: 11.554 ± 0.001 Å
• α: 90°
• β: 109.41 ± 0.01°
• γ: 90°
• Cell volume: 6948.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.3231
• Residual factor for significantly intense reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.2936
• Weighted residual factors for all reflections included in the refinement: 0.3307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.905 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No