Information card for entry 4514903

Structure parameters

• Formula: C22 H35 Cl2 Co N6 O7.5
• Calculated formula: C22 H35 Cl2 Co N6 O7.5
• SMILES: c1cc(cc[n]1[Co]12(N(=C(C(C)=[N]1O)C)=O)(Cl)N(=C(C(C)=[N]2O)C)=O)C[NH2+]CCc1ccc(cc1)O.[Cl-].O.O.O
• Title of publication: Enzyme-Inspired Synthetic Proton Relays Generate Fast and Acid-Stable Cobalt-Based H2 Production Electrocatalysts
• Authors of publication: Dolui, Dependu; Khandelwal, Shikha; Shaik, Althaf; Gaat, Deepika; Thiruvenkatam, Vijay; Dutta, Arnab
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 10115
• a: 13.559 ± 0.002 Å
• b: 15.38 ± 0.002 Å
• c: 15.989 ± 0.003 Å
• α: 63.668 ± 0.005°
• β: 88.605 ± 0.007°
• γ: 74.638 ± 0.006°
• Cell volume: 2864.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No