Information card for entry 8102091

Structure parameters

• Common name: Et-Ferrotane (COD)
• Chemical name: (η^4^-cyclo-octa-1,5-dien)-((+)-1,1'-bis((2R,4R)-2,4-diethyl-phosphotano)- ferrocene)-rhodium(I) tetrafluoroborate
• Formula: C32 H48 B F4 Fe P2 Rh
• Calculated formula: C32 H48 B F4 Fe P2 Rh
• SMILES: [Rh]1234([P]5([c]67[Fe]89%10%11%12%13%14([cH]6[cH]8[cH]9[cH]7%10)[c]6([P]71[C@@H](C[C@H]7CC)CC)[cH]%11[cH]%12[cH]%13[cH]%146)[C@@H](C[C@H]5CC)CC)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B](F)(F)(F)[F-]
• Title of publication: Crystal structure of (h^4^-cycloocta-1,5-dien)-((+)-1,1'-bis((2R,4R)- 2,4-diethyl-phosphotano)-ferrocene)-rhodium(I) tetrafluoroborate, [Rh(C~8~H~12~)Fe(C~12~H~18~FeP)~2~][BF~4~]
• Authors of publication: Dai, Z.; Heller, D.; Spannenberg, A.; Drexler, H.-J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 2
• Pages of publication: 109 - 110
• a: 10.64 ± 0.002 Å
• b: 16.007 ± 0.003 Å
• c: 19.46 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3314.3 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No