Information card for entry 7233501

Structure parameters

• Common name: Phenyl-C61-butyric acid methyl ester'
• Chemical name: Phenyl-C61-butyric acid methyl ester'
• Formula: C72 H14 O2
• Calculated formula: C72 H14 O2
• SMILES: O(C)C(=O)CCCC1(c2ccccc2)C23C41c1c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%16c%16c%21c(c6c6c(c%22c%23c%24c%25c(c%19%22)c%18c%18c%19c%25c(c2c2c%22c(c%12c9c(c3%22)c18)c%13c(c%192)c%18c%14%17)c%24c4c5c6%23)c%20%21)c7c%10c%16c%11%15
• Title of publication: Micro-focused X-ray diffraction characterization of high-quality [6,6]-phenyl-C61-butyric acid methyl ester single crystals without solvent impurities
• Authors of publication: Giuseppe Paterna; Anna J. Warren; Jacob Spencer; Gwyndaf Evans; Victoria Garcia Sakai; Jochen Blumberger; Franco Cacialli
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2013
• Journal volume: 1
• Pages of publication: 5619 - 5623
• a: 13.4731 ± 0.0001 Å
• b: 15.1376 ± 0.0001 Å
• c: 19.00509 ± 0.00012 Å
• α: 90°
• β: 106.9 ± 0.0007°
• γ: 90°
• Cell volume: 3708.7 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.62 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No