Information card for entry 7114926

Structure parameters

• Common name: Zn(II) TMCP
• Chemical name: Zn(II) meso-Tetra[4-(1-methyl-o-carboranyl)methylphenyl]porphyrin
• Formula: C66 H89.8 B40 Cl N4 Zn0.6
• Calculated formula: C66 H84 B40 Cl N4 Zn0.6
• Title of publication: First structural characterization of a covalently bonded porphyrin‒carborane system
• Authors of publication: Vicente, M. Graça H.; Nurco, Daniel J.; Shetty, Shankar J.; Medforth, Craig J.; Smith, Kevin M.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 5
• Pages of publication: 483
• a: 13.3139 ± 0.0005 Å
• b: 18.6428 ± 0.0008 Å
• c: 15.7642 ± 0.0006 Å
• α: 90°
• β: 93.963 ± 0.001°
• γ: 90°
• Cell volume: 3903.5 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No