Information card for entry 4514904

Structure parameters

• Formula: C21 H33 Cl2 Co N6 O6
• Calculated formula: C21 H33 Cl2 Co N6 O6
• SMILES: [Co]12(Cl)(N(=O)=C(C(=[N]2O)C)C)([N](O)=C(C(=N1=O)C)C)[n]1ccc(cc1)C[NH2+]Cc1ccccc1.[Cl-].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: 15.4342 ± 0.001 Å
• b: 23.908 ± 0.003 Å
• c: 16.1767 ± 0.0012 Å
• α: 90°
• β: 117.903 ± 0.002°
• γ: 90°
• Cell volume: 5275.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No