Information card for entry 4029129

Structure parameters

• Formula: C73 H20 Cl9 N O9
• Calculated formula: C73 H20 Cl9 N O9
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O(OC(C)(C)C)C12c3c4c5c1c1c6c7c(c8c9c%10c7c7c%11c6c5c5c6c4c4c%12c%13c%14c%15c%16c(c%13C(=O)c3%12)C(=O)c3c%16c%12c%13c%15c%15c%16c(c(c%17c7c%10c(c%12c9c3C8=O)c%13c%16%17)c%115)c6c4c%14%15)C1(O)C1C(=Nc3ccccc3)C(O)(O)C(=O)C2=1
• Title of publication: Near-Infrared Absorbing Compounds Based on π-Extended Tetrathiafulvalene Open-Cage Fullerenes.
• Authors of publication: Yu, Yuming; Xu, Liang; Huang, Xincheng; Gan, Liangbing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 2156 - 2162
• a: 13.942 ± 0.003 Å
• b: 14.382 ± 0.003 Å
• c: 15.52 ± 0.003 Å
• α: 68.08 ± 0.03°
• β: 71.71 ± 0.03°
• γ: 71.78 ± 0.03°
• Cell volume: 2672.8 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1821
• Residual factor for significantly intense reflections: 0.1397
• Weighted residual factors for significantly intense reflections: 0.3273
• Weighted residual factors for all reflections included in the refinement: 0.3451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No