Information card for entry 4089205

Structure parameters

• Formula: C64 H91 B Fe O P2
• Calculated formula: C64 H91 B Fe O P2
• SMILES: [Fe]12345([P](CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• 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: 11.4721 ± 0.0006 Å
• b: 35.3524 ± 0.0018 Å
• c: 13.9554 ± 0.0007 Å
• α: 90°
• β: 100.384 ± 0.0007°
• γ: 90°
• Cell volume: 5567.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0677
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No