Information card for entry 7029184

Structure parameters

• Formula: C16 H16 Fe N2
• Calculated formula: C16 H16 Fe N2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)N)Nc1ccccc1
• 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: 20.082 ± 0.002 Å
• b: 13.865 ± 0.001 Å
• c: 9.382 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2612.3 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No