Information card for entry 4089203

Structure parameters

• Formula: C38 H44 Cl Fe N P2
• Calculated formula: C38 H44 Cl Fe N P2
• SMILES: [Fe]12345([P](N(C(C)(C)C)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)[c]1([c]2([c]4([c]3([c]51C)C)C)C)C
• Title of publication: Solvent Effects on Hydride Transfer from Cp*(P-P)FeH to BNA+ Cation
• Authors of publication: Zhang, Fanjun; Xu, Xin; Zhao, Yingjie; Jia, Jiong; Tung, Chen-Ho; Wang, Wenguang
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1238
• a: 10.897 ± 0.007 Å
• b: 17.545 ± 0.012 Å
• c: 17.653 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3375 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No