Information card for entry 4102057

Structure parameters

• Formula: C82 H29 N O2
• Calculated formula: C82 H29 N O2
• SMILES: O(C(=O)[C@H]1N([C@@H](c2ccccc2)C)CC23C41c1c5c6c4c4c7c2c2c8c3c3c1c1c9c5c5c%10c6c6c4c4c7c7c2c2c%11c8c8c3c1c1c3c9c5c5c9c%10c6c6c4c4c7c2c2c7c%11c8c1c1c3c5c3c9c6c4c2c3c71)C(C)(C)C.c1(ccccc1)C
• Title of publication: Diastereoisomerically Pure Fulleropyrrolidines as Chiral Platforms for the Design of Optically Active Liquid Crystals
• Authors of publication: Stéphane Campidelli; Philippe Bourgun; Boris Guintchin; Julien Furrer; Helen Stoeckli-Evans; Isabel M. Saez; John W. Goodby; Robert Deschenaux
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3574 - 3581
• a: 9.904 ± 0.0008 Å
• b: 21.441 ± 0.003 Å
• c: 21.8567 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4641.3 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1443
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No