Information card for entry 4503917

Structure parameters

• Common name: 1,4,7-Tribromo-2,3,5,6,8,9-hexachloroazatriquinacene * C70
• Formula: C79 Br3 Cl6 N
• Calculated formula: C79 Br3 Cl6 N
• SMILES: BrC12N3C(Br)(C(=C2Cl)Cl)C(=C(Cl)C3(Br)C(=C1Cl)Cl)Cl.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%10c%11c5c5c%11c7c4c4c7c8c3c3c8c9c2c2c1c6c1c(c82)c(c73)c(c%114)c1c%105
• Title of publication: Ordered Crystals of Fullerenes Produced by Cocrystallization with Halogenated Azatriquinacenes
• Authors of publication: Pham, David; Ceron-Bertran, Jordi; Olmstead, Marilyn M.; Mascal, Mark; Balch, Alan L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 75
• a: 13.574 ± 0.003 Å
• b: 15.592 ± 0.003 Å
• c: 21.473 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4544.7 ± 1.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No