Information card for entry 7104104

Structure parameters

• Formula: C39 H50 Cl Fe N2 Rh
• Calculated formula: C39 H50 Cl Fe N2 Rh
• SMILES: C1(=[Rh]234([CH]5=[CH]2CC[CH]4=[CH]3CC5)Cl)N([c]23[Fe]456789%10([c]%11(N1C1C%12CC%13CC1CC(C%13)C%12)[cH]4[cH]6[cH]8[cH]%10%11)[cH]2[cH]5[cH]7[cH]39)C1C2CC3CC1CC(C3)C2
• Title of publication: A stable crystalline N-heterocyclic carbene with a 1,1'-ferrocenediyl backbone.
• Authors of publication: Siemeling, Ulrich; Färber, Christian; Bruhn, Clemens
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 98 - 100
• a: 12.833 ± 0.0012 Å
• b: 20.43 ± 0.002 Å
• c: 12.3078 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3226.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 36
• Hermann-Mauguin space group symbol: C c m 21
• Hall space group symbol: C 2c -2c
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No