Information card for entry 7036359

Structure parameters

• Formula: C29 H29 Fe N3 O2 S
• Calculated formula: C29 H29 Fe N3 O2 S
• SMILES: [Fe]1(Sc2c(N1)cccc2)(C#[O])(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Nitrogen heterocyclic carbene containing pentacoordinate iron dicarbonyl as a [Fe]-hydrogenase active site model.
• Authors of publication: Jiang, Shuang; Zhang, Tianyong; Zhang, Xia; Zhang, Guanghui; Li, Bin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 38
• Pages of publication: 16708 - 16712
• a: 10.22 ± 0.0012 Å
• b: 19.2 ± 0.002 Å
• c: 13.365 ± 0.0017 Å
• α: 90°
• β: 94.569 ± 0.008°
• γ: 90°
• Cell volume: 2614.2 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No