Information card for entry 4073171

Structure parameters

• Formula: C14 H8 Fe2 N2 O7 S2
• Calculated formula: C14 H8 Fe2 N2 O7 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)C(=O)c1ccncc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• 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: 25.027 ± 0.01 Å
• b: 9.658 ± 0.004 Å
• c: 14.988 ± 0.007 Å
• α: 90°
• β: 92.606 ± 0.008°
• γ: 90°
• Cell volume: 3619 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No