Information card for entry 7037397

Structure parameters

• Formula: C38 H30 F Fe N O P2 S2
• Calculated formula: C38 H30 F Fe N O P2 S2
• SMILES: [Fe]12(Sc3ccccc3S1)([P](N(Cc1ccc(F)cc1)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• 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: 9.9659 ± 0.0002 Å
• b: 10.6078 ± 0.0002 Å
• c: 17.0402 ± 0.0012 Å
• α: 85.66 ± 0.006°
• β: 85.253 ± 0.006°
• γ: 65.146 ± 0.005°
• Cell volume: 1627.31 ± 0.14 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No