Information card for entry 7111313

Structure parameters

• Common name: (5,10,15,20-tetraphenyl-2-aza-21-carba- porphyrinato)(bispyridine)manganese(iii)
• Chemical name: (5,10,15,20-tetraphenyl-2-aza-21-carba-porphyrinato)(bispyridine)manganese(III)
• Formula: C54 H38 Mn N6
• Calculated formula: C54 H38 Mn N6
• SMILES: c12=C(c3ccc4C(=c5ccc6[n]5[Mn]5([n]2c(cc1)C(=c1ccc(=C6c2ccccc2)n51)c1ccccc1)n34)c1ccccc1)c1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Manganese N-confused porphyrin reactivity: CH bond activation and meso carbon reductionElectronic supplementary information (ESI) available: absorption spectra for 3 and 4. See http://www.rsc.org/suppdata/cc/b3/b310522a/
• Authors of publication: Harvey, John D.; Ziegler, Christopher J.
• Journal of publication: Chemical Communications
• Year of publication: 2003
• Journal issue: 23
• Pages of publication: 2890
• a: 9.561 ± 0.005 Å
• b: 10.936 ± 0.005 Å
• c: 11.715 ± 0.006 Å
• α: 102.23 ± 0.008°
• β: 103.598 ± 0.008°
• γ: 114.516 ± 0.007°
• Cell volume: 1014.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2143
• Weighted residual factors for all reflections included in the refinement: 0.2256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No