Information card for entry 7020461

Structure parameters

• Formula: C26 H19 Fe2 N O5 P S3
• Calculated formula: C26 H22 Fe2 N O5 P S3
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])C#[O])([P](Sc1ccc(cc1)N)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Efficient [FeFe] hydrogenase mimic dyads covalently linking to iridium photosensitizer for photocatalytic hydrogen evolution.
• Authors of publication: Cui, Hong-Hua; Hu, Ming-Qiang; Wen, Hui-Min; Chai, Guo-Liang; Ma, Cheng-Bing; Chen, Hui; Chen, Chang-Neng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 45
• Pages of publication: 13899 - 13907
• a: 9.0376 ± 0.0008 Å
• b: 15.6188 ± 0.0011 Å
• c: 20.656 ± 0.0018 Å
• α: 90 ± 0.005°
• β: 92.45 ± 0.007°
• γ: 90 ± 0.008°
• Cell volume: 2913.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No