Information card for entry 7104103

Structure parameters

• Formula: C32 H41 B Cl2 F4 Fe N2
• Calculated formula: C32 H41 B Cl2 F4 Fe N2
• SMILES: [B](F)(F)(F)[F-].[N+]1(=CN([c]23[Fe]456789%10([c]%111[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[cH]3%10)C1C2CC3CC1CC(C2)C3)C1C2CC3CC1CC(C3)C2.C(Cl)Cl
• 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: 7.9008 ± 0.0012 Å
• b: 18.7777 ± 0.0019 Å
• c: 10.3761 ± 0.0017 Å
• α: 90°
• β: 90.019 ± 0.013°
• γ: 90°
• Cell volume: 1539.4 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No