Information card for entry 4073173

Structure parameters

• Formula: C16 H13 Fe2 N O8 S2
• Calculated formula: C16 H13 Fe2 N O8 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)C(=O)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].OC
• Title of publication: The Active Site Model for Iron-Only Hydrogenases Coordinatively Bonded to a Metalloporphyrin Photosensitizer
• Authors of publication: Song, Li-Cheng; Tang, Ming-Yi; Mei, Shu-Zhen; Huang, Jin-Hua; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1575
• a: 8.232 ± 0.003 Å
• b: 10.999 ± 0.004 Å
• c: 13.091 ± 0.005 Å
• α: 109.24 ± 0.005°
• β: 100.532 ± 0.006°
• γ: 94.429 ± 0.006°
• Cell volume: 1088.1 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No