Information card for entry 4514089

Structure parameters

• Formula: C38 H34 Co N4
• Calculated formula: C38 H34 Co N4
• SMILES: c12=C(c3ccc4C(=c5ccc6C=c7cc(c8=Cc(cc1)[n]2[Co](n78)([n]56)n34)(C)C)c1c(C)cc(C)cc1C)c1ccc(C)cc1
• Title of publication: Hydrogen Evolution Catalysis by a Sparsely Substituted Cobalt Chlorin
• Authors of publication: Maher, Andrew G.; Passard, Guillaume; Dogutan, Dilek K.; Halbach, Robert L.; Anderson, Bryce L.; Gagliardi, Christopher J.; Taniguchi, Masahiko; Lindsey, Jonathan S.; Nocera, Daniel G.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Pages of publication: 3597
• a: 19.206 ± 0.0009 Å
• b: 15.8073 ± 0.0007 Å
• c: 19.2815 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5853.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No