Information card for entry 1506566

Structure parameters

• Common name: Nonachloroazatriquinacene - C60
• Formula: C69 Cl9 N
• Calculated formula: C69 Cl9 N
• SMILES: ClC1=C(Cl)C2(Cl)N3C(Cl)(C(=C2Cl)Cl)C(=C(Cl)C13Cl)Cl.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c5c9c5c4c4c3c8c3c2c2c7c%10c1c1c2c3c4c5c61
• 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: 10.1516 ± 0.0005 Å
• b: 15.4731 ± 0.0008 Å
• c: 26.0575 ± 0.0013 Å
• α: 90°
• β: 100.362 ± 0.002°
• γ: 90°
• Cell volume: 4026.3 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No