Information card for entry 1565592

Structure parameters

• Formula: C50 H38 Fe2 O4 P2 S2
• Calculated formula: C50 H38 Fe2 O4 P2 S2
• SMILES: C1C[P](c2ccccc2)(c2ccccc2)[Fe]23(C#[O])(C#[O])[Fe](C#[O])(C#[O])([P]1(c1ccccc1)c1ccccc1)([S]2c1ccc2ccccc2c1)[S]3c1ccc2ccccc2c1
• Title of publication: Structural and HER studies of diphosphine-monothiolate complexes [Fe2(CO)4(μ-naphthalene-2-thiolate)2(μ-dppe)] and [Fe2(CO)4(μ-naphthalene-2-thiolate)2(μ-DPEPhos)]
• Authors of publication: Faujdar, Hemlata; Spannenberg, Anke; Kaur-Ghumaan, Sandeep
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 501
• Pages of publication: 119227
• a: 18.9602 ± 0.0004 Å
• b: 11.0683 ± 0.0003 Å
• c: 20.8501 ± 0.0005 Å
• α: 90°
• β: 95.1797 ± 0.0015°
• γ: 90°
• Cell volume: 4357.68 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No