Information card for entry 7111312

Structure parameters

• Common name: (5,10,15,20-tetraphenyl-2-aza-21-carba-10,20-dihydro- porphyrinato)manganese(ii) (2-aza-21-carba-5,10,15,20- tetraphenylporphyrinato)manganese(ii)
• Chemical name: (5,10,15,20-tetraphenyl-2-aza-21-carba-10,20-dihydro-porphyrinato)manganese(II) (2-aza-21-carba-5,10,15,20-tetraphenylporphyrinato)manganese(II)
• Formula: C109 H82 Mn2 N8
• Calculated formula: C88 H58 Mn2 N8
• SMILES: c12ccc3=C(c4ccc5C(=c6ccc7C(=C8C=[N]9C([C@@H]8[Mn]([n]23)(n45)([n]67)[N]2=CC3=C(c4ccc5=C(c6ccc7C(=c8ccc%10C(=C2[C@@H]3[Mn]9([n]8%10)(n67)[n]45)c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c12ccc3=C(c4ccc5C(=c6ccc7C(=C8C=[N]9C([C@H]8[Mn]([n]23)(n45)([n]67)[N]2=CC3=C(c4ccc5=C(c6ccc7C(=c8ccc%10C(=C2[C@H]3[Mn]9([n]8%10)(n67)[n]45)c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 16.778 ± 0.011 Å
• b: 18.208 ± 0.012 Å
• c: 29.83 ± 0.02 Å
• α: 88.904 ± 0.014°
• β: 87.758 ± 0.012°
• γ: 66.616 ± 0.012°
• Cell volume: 8358 ± 10 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: 0.1187
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No