Information card for entry 4076867

Structure parameters

• Chemical name: eta(6)-C6H6Fe(2,3-Et2C2B4H3)-5-(eta(6)-C6H5)Fe(Et2C2B4H3-5-I)
• Formula: C24 H37 B8 Fe2 I
• Calculated formula: C24 H37 B8 Fe2 I
• SMILES: I[B]123[Fe]456789%10%11([C]%12%13(CC)[C]%144(CC)[BH]1%10[BH]3%13%14[BH]2%11%12)[c]1([cH]9[cH]8[cH]7[cH]6[cH]51)[B]123[Fe]456789%10%11([C]%12%13(CC)[C]%144(CC)[BH]1%10[BH]3%13%14[BH]2%11%12)[cH]1[cH]9[cH]8[cH]7[cH]6[cH]51
• Title of publication: Organotransition-Metal Metallacarboranes. 59.1Synthesis and Linkage of Boron-Functionalized Ferracarborane Clusters
• Authors of publication: Russell, J. Monte; Sabat, Michal; Grimes, Russell N.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 4113
• a: 7.6421 ± 0.0005 Å
• b: 15.8009 ± 0.0011 Å
• c: 22.5027 ± 0.0016 Å
• α: 90°
• β: 91.606 ± 0.002°
• γ: 90°
• Cell volume: 2716.2 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No