Information card for entry 7216131

Structure parameters

• Common name: IDipp-C60
• Chemical name: 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct
• Formula: C87 H36 N2
• Calculated formula: C87 H36 N2
• SMILES: c1(n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C12c3c4c5c6c1c1c7c8c6c6c9c%10c8c8c7c7c%11c1[C-]2c1c2c3c3c4c4c(c56)c5c6c4c4c3c3c2c2c1c%11c1c7c7c8c8c%10c(c95)c5c6c6c4c3c3c2c1c1c3c6c5c8c71
• Title of publication: A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.
• Authors of publication: Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 25
• Pages of publication: 12980 - 12986
• a: 18.4633 ± 0.0008 Å
• b: 18.1906 ± 0.0006 Å
• c: 15.0501 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5054.7 ± 0.4 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No