Information card for entry 1552990

Structure parameters

• Formula: C83 H34 Cl6 N2 O6
• Calculated formula: C83 H32 Cl6 N2 O6
• SMILES: C1(=O)C2=C3C(C(=O)N1c1ccc(cc1)C(C)(C)C)=C1c4c5C3(c3c(ccc(c3)C(C)(C)C)N2)c2c3C(=O)c6c7C(=O)c8c9C(=O)c%10c1c1c4c4c%11c5c2c2c5c3c6c3c6c7c8c7c8c9c%10c9c1c1c4c4c%11c2c2c5c3c3c6c7c5c8c9c1c1c4c2c3c51.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.O
• Title of publication: A green fullerene derivative as a fluoride ion sensor
• Authors of publication: Xu, Liang; Liang, Sisi; Gan, Liangbing
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 652
• a: 10.2605 ± 0.0006 Å
• b: 16.8131 ± 0.0009 Å
• c: 17.3175 ± 0.001 Å
• α: 101.471 ± 0.005°
• β: 103.442 ± 0.005°
• γ: 99.53 ± 0.005°
• Cell volume: 2776.4 ± 0.3 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2565
• Weighted residual factors for all reflections included in the refinement: 0.2844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No