Information card for entry 7216130

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: n1(c(C23c4c5c6c7c2c2c8[C-]3c3c9c4c4c5c5c%10c6c6c7c7c2c2c%11c8c8c3c3c%12c%13c8c%11c8c%11c2c7c2c7c%11c%11c8c%13c8c%13c%14c%15c(c(c93)c4c%15c5c3c%10c(c62)c7c(c%143)c%11%13)c%128)[n+](cc1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 18.429 ± 0.0008 Å
• b: 18.1729 ± 0.0013 Å
• c: 15.0366 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5035.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No