Information card for entry 4076864

Structure parameters

• Chemical name: eta(6)-C6H6Fe(2,3-Et2C2B4H3)-5-PhCr(CO)3
• Formula: C21 H24 B4 Cr Fe O3
• Calculated formula: C21 H24 B4 Cr Fe O3
• SMILES: [Fe]123456789([C]%10%11(CC)[C]%121(CC)[BH]17[B]78([c]8%13[cH]%14[Cr]%15%16%178(C#[O])(C#[O])(C#[O])[cH]%13[cH]%15[cH]%16[cH]%14%17)[BH]9%10[BH]%11%1217)[cH]1[cH]2[cH]3[cH]4[cH]5[cH]61
• 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: 21.091 ± 0.005 Å
• b: 23.371 ± 0.006 Å
• c: 8.772 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4324 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.91
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No