Information card for entry 7211629

Structure parameters

• Common name: (In(OEP)Cl)C60.benzene
• Formula: C102 H50 Cl In N4
• Calculated formula: C102 H50 Cl In N4
• Title of publication: Crystallization of chloroindium(iii)octaethylporphyrin into a clamshell motif to engulf guest molecules
• Authors of publication: Garcia, Thelma Y.; Olmstead, Marilyn M.; Fettinger, James C.; Balch, Alan L.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 866
• a: 19.251 ± 0.002 Å
• b: 20.681 ± 0.002 Å
• c: 16.032 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6382.8 ± 1.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2029
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No