Information card for entry 4344635

Structure parameters

• Formula: C61 H50 Fe N2 O2 P2
• Calculated formula: C61 H50 Fe N2 O2 P2
• SMILES: c12cccc3c4ccccc4[Fe](C(=O)N2)(C#[O])([n]13)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Iron Hydride Detection and Intramolecular Hydride Transfer in a Synthetic Model of Mono-Iron Hydrogenase with a CNS Chelate.
• Authors of publication: Durgaprasad, Gummadi; Xie, Zhu-Lin; Rose, Michael J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 386 - 389
• a: 14.1826 ± 0.0006 Å
• b: 20.0251 ± 0.0008 Å
• c: 17.0084 ± 0.0008 Å
• α: 90°
• β: 98.358 ± 0.001°
• γ: 90°
• Cell volume: 4779.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No