Information card for entry 7159685

Structure parameters

• Formula: C68 H4 Br N2 S2
• Calculated formula: C69 H4 Br N S2
• SMILES: Brc1c2N=CC3(c2ccc1)C12c4c5c6c7C31c1c3c8c2c2c4c4c9c5c5c6c6c%10c7c1c1c7c3c3c8c8c%11c%12c%13c%14c(c3%12)c7c3c1c%10c1c6c6c5c5c7c6c6c(c%10c7c7c(c95)c4c(c28)c%11c7c%13%10)c%14c3c16.S=C=S
• Title of publication: Synthesis of spiro[indolenine]-methanofullerenes <i>via</i> Deoxofluor promoted deoxygenative cyclopropanation of 1,2-(3-indole)-fullerenols.
• Authors of publication: Ma, Wen-Bin; Wang, Long-Ge; Chen, Shou-Rui; Zhang, Xiang; Xuan, Jun; Li, Fei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 47
• Pages of publication: 9459 - 9462
• a: 17.9648 ± 0.001 Å
• b: 14.7598 ± 0.0007 Å
• c: 13.8606 ± 0.0008 Å
• α: 90°
• β: 100.983 ± 0.004°
• γ: 90°
• Cell volume: 3607.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1087
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.197
• Weighted residual factors for all reflections included in the refinement: 0.2269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No