Information card for entry 1515834

Structure parameters

• Formula: C25 H36 Fe N2 O2
• Calculated formula: C25 H36 Fe N2 O2
• SMILES: C12(C(C1)C(=O)OC)N([c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)N2CC(C)(C)C)CC(C)(C)C
• Title of publication: N-heterocyclic carbenes which readily add ammonia, carbon monoxide and other small molecules,
• Authors of publication: Siemeling, Ulrich; Färber, Christian; Bruhn, Clemens; Leibold, Michael; Selent, Detlef; Baumann, Wolfgang; von Hopffgarten, Moritz; Goedecke, Catharina; Frenking, Gernot
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 697
• a: 12.1007 ± 0.0016 Å
• b: 17.09 ± 0.002 Å
• c: 11.5086 ± 0.0013 Å
• α: 90°
• β: 97.616 ± 0.01°
• γ: 90°
• Cell volume: 2359 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No