Information card for entry 4113368

Structure parameters

• Formula: C12 H19 B8 Fe P
• Calculated formula: C12 H19 B8 Fe P
• SMILES: [Fe]123456789([P]%10%11([BH]%12%132[BH]2%145[CH]51[BH]1%154[BH]43%10[BH]3%11%12[BH]%10%13%14[BH]251[BH]%1543%10)c1ccccc1)[cH]1[cH]9[cH]8[cH]7[cH]61
• 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: 7.8825 ± 0.0003 Å
• b: 16.0671 ± 0.0006 Å
• c: 6.9036 ± 0.0002 Å
• α: 96.392 ± 0.003°
• β: 106.633 ± 0.002°
• γ: 78.401 ± 0.002°
• Cell volume: 819.29 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.1046
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No