Information card for entry 1506567

Structure parameters

• Common name: Nanochloroazatriquinacene - C70
• Formula: C79 Cl9 N
• Calculated formula: C79 Cl9 N
• SMILES: ClC1=C(Cl)C2(Cl)N3C(Cl)(C(=C2Cl)Cl)C(=C(Cl)C13Cl)Cl.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%10c%11c5c5c%11c7c4c4c7c8c3c3c8c9c2c2c1c6c1c(c82)c(c73)c(c%114)c1c%105
• Title of publication: Interaction of fullerenes with the concave surfaces of perchloroazatriquinacene.
• Authors of publication: Pham, David; Cerón Bertran, Jordi; Olmstead, Marilyn M.; Mascal, Mark; Balch, Alan L.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 14
• Pages of publication: 2805 - 2808
• a: 16.844 ± 0.003 Å
• b: 19.929 ± 0.004 Å
• c: 26.869 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9019 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No