Information card for entry 4070707

Structure parameters

• Formula: C27 H24 Fe2 N O5 P S2
• Calculated formula: C27 H24 Fe2 N O5 P S2
• SMILES: CC1NC(C)[S]2[Fe]3(C#[O])(C#[O])([Fe]2(C#[O])(C#[O])(C#[O])[S]13)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Desymmetrized Diiron Azadithiolato Carbonyls: A Step Toward Modeling the Iron-Only Hydrogenases.
• Authors of publication: Stanley, Jane L.; Heiden, Zachariah M.; Rauchfuss, Thomas B.; Wilson, Scott R.; De Gioia, Luca; Zampella, Guiseppe
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 1
• Pages of publication: 119 - 125
• a: 8.884 ± 0.003 Å
• b: 10.484 ± 0.004 Å
• c: 15.902 ± 0.005 Å
• α: 93.118 ± 0.005°
• β: 98.856 ± 0.005°
• γ: 106.601 ± 0.005°
• Cell volume: 1394.9 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1721
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No