Information card for entry 4089202

Structure parameters

• Formula: C62 H64 B Fe N3 P2
• Calculated formula: C62 H64 B Fe N3 P2
• SMILES: [Fe]12345([P](N(C(C)(C)C)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#N)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.941 ± 0.003 Å
• b: 32.962 ± 0.008 Å
• c: 14.906 ± 0.004 Å
• α: 90°
• β: 114.45 ± 0.015°
• γ: 90°
• Cell volume: 6235 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1833
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No