Information card for entry 4117573

Structure parameters

• Formula: C115 H89 Cl2 Co N8
• Calculated formula: C115 H89 Cl2 Co N8
• SMILES: [Co]123(Cl)(Cl)[n]4c5Nc6[n]3c(=Nc3[n]2c(=Nc2n1c(N=c4c1c5c(ccc1c1ccccc1)c1ccccc1)c1c(ccc(c21)c1ccccc1)c1ccccc1)c1c(ccc(c31)c1ccccc1)c1ccccc1)c1c(ccc(c61)c1ccccc1)c1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
• Title of publication: Proton-Coupled Electron-Transfer Reduction of Dioxygen Catalyzed by a Saddle-Distorted Cobalt Phthalocyanine
• Authors of publication: Tatsuhiko Honda; Takahiko Kojima; Shunichi Fukuzumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4196 - 4206
• a: 14.798 ± 0.0011 Å
• b: 21.3174 ± 0.0016 Å
• c: 27.914 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8805.6 ± 1.3 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No