Information card for entry 4113367

Structure parameters

• Formula: C14 H21 B8 Fe O2 P
• Calculated formula: C14 H21 B8 Fe O2 P
• SMILES: [Fe]1234([P]56([BH]789[BH]%10%11%12[BH]%13%147[BH]7%15%10[BH2]%10%13([BH]%137([BH]%12%15([BH]58%11)[H]%13)[H]%10)[CH]69%14)c5ccccc5)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
• Title of publication: Syntheses and Structural Characterizations of endo-η1-, exo-η1-, η4-, η5-, and η6-Metallaphosphamonocarbaborane Complexes Derived from a Versatile New Polyborane Ligand: exo-6-R-arachno-6,7-PCB8H12
• Authors of publication: Daniel E. Kadlecek; Alexandra M. Shedlow; Sang Ook Kang; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 212 - 220
• a: 11.8876 ± 0.0003 Å
• b: 17.2869 ± 0.0004 Å
• c: 9.3156 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1914.35 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.0645
• Goodness-of-fit parameter for all reflections: 1.141
• Goodness-of-fit parameter for significantly intense reflections: 1.141
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No