Information card for entry 4067197

Structure parameters

• Formula: C31 H28 Fe2 O4 P2 S2
• Calculated formula: C31 H28 Fe2 O4 P2 S2
• SMILES: [Fe]123([Fe]([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([S]2C)([S]3C)(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Diphosphine Mobility at a Binuclear Metal Center: A Concerted Double Trigonal-Twist in Bis(dithiolate) Complexes [M2(CO)4(μ-dppm){μ-S(CH2)nS}] (M = Fe, Ru;n= 2, 3)
• Authors of publication: Hogarth, Graeme; Kabir, Shariff E.; Richards, Idris
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6559
• a: 9.2906 ± 0.0006 Å
• b: 10.9286 ± 0.0008 Å
• c: 15.8512 ± 0.0011 Å
• α: 77.81 ± 0.001°
• β: 84.179 ± 0.001°
• γ: 73.64 ± 0.001°
• Cell volume: 1507.93 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No