Information card for entry 7029189

Structure parameters

• Formula: C33 H30 Cl Fe N2 O2 Rh
• Calculated formula: C33 H30 Cl Fe N2 O2 Rh
• SMILES: C1(=[Rh](C#[O])(C#[O])Cl)N([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)N1CC(C)(C)C)Cc1c2ccccc2cc2ccccc12
• Title of publication: Unsymmetrical N-heterocyclic carbenes with a 1,1'-ferrocenediyl backbone.
• Authors of publication: Rittinghaus, Stefan; Färber, Christian; Bruhn, Clemens; Siemeling, Ulrich
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 9
• Pages of publication: 3508 - 3520
• a: 21.2 ± 0.002 Å
• b: 6.6361 ± 0.0005 Å
• c: 21.901 ± 0.003 Å
• α: 90°
• β: 112.394 ± 0.008°
• γ: 90°
• Cell volume: 2848.8 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.1472
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.766
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No