Information card for entry 7037398

Structure parameters

• Formula: C34 H31 Co N O P2 S2
• Calculated formula: C34 H31 Co N O P2 S2
• SMILES: C(#[O])[Co]12([P](c3ccccc3)(c3ccccc3)N(C(C)C)[P]1(c1ccccc1)c1ccccc1)Sc1ccccc1S2
• Title of publication: Highly functionalizable penta-coordinate iron hydrogen production catalysts with low overpotentials.
• Authors of publication: Eady, Shawn C.; Breault, Tanya; Thompson, Levi; Lehnert, Nicolai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1138 - 1151
• a: 9.8105 ± 0.0016 Å
• b: 18.093 ± 0.003 Å
• c: 18.118 ± 0.003 Å
• α: 90°
• β: 90.131 ± 0.006°
• γ: 90°
• Cell volume: 3216 ± 0.9 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No