Information card for entry 4340726

Structure parameters

• Formula: C37 H34 Cl3 Fe N O3 P2 S2
• Calculated formula: C37 H34 Cl3 Fe N O3 P2 S2
• SMILES: [Fe]12(Sc3c(S1)cccc3)([P](CN(CC(=O)OC)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClC(Cl)Cl
• Title of publication: Catalytic Hydrogen Evolution by Fe(II) Carbonyls Featuring a Dithiolate and a Chelating Phosphine.
• Authors of publication: Roy, Souvik; Mazinani, Shobeir K. S.; Groy, Thomas L.; Gan, Lu; Tarakeshwar, Pilarisetty; Mujica, Vladimiro; Jones, Anne K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 8919 - 8929
• a: 10.9358 ± 0.0018 Å
• b: 19.445 ± 0.003 Å
• c: 17.386 ± 0.003 Å
• α: 90°
• β: 94.357 ± 0.002°
• γ: 90°
• Cell volume: 3686.4 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No