Information card for entry 4340725

Structure parameters

• Formula: C41 H32 Fe2 O P2 S2
• Calculated formula: C41 H32 Fe2 O P2 S2
• SMILES: [Fe]12(Sc3c(S1)cccc3)([P]([c]13[Fe]456789%10([cH]1[cH]4[cH]5[cH]36)[c]1([cH]7[cH]8[cH]9[cH]%101)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• 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: 9.7375 ± 0.0006 Å
• b: 20.8536 ± 0.0013 Å
• c: 16.8851 ± 0.0011 Å
• α: 90°
• β: 95.268 ± 0.001°
• γ: 90°
• Cell volume: 3414.2 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No