Information card for entry 7029185

Structure parameters

• Formula: C26 H35 B F4 Fe N2
• Calculated formula: C26 H35 B F4 Fe N2
• SMILES: C1=[N+]([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)N1C1C2CC3CC1CC(C2)C3)CC(C)(C)C.[B](F)(F)(F)[F-]
• 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: 26.917 ± 0.002 Å
• b: 13.8187 ± 0.0007 Å
• c: 17.8272 ± 0.0014 Å
• α: 90°
• β: 125.348 ± 0.005°
• γ: 90°
• Cell volume: 5408.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No