Information card for entry 1515832

Structure parameters

• Formula: C43 H60 Fe2 N4 O
• Calculated formula: C43 H60 Fe2 N4 O
• SMILES: C1(=C(C2=[N+]([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4([cH]3[cH]8[cH]9[cH]%104)N2CC(C)(C)C)CC(C)(C)C)[O-])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)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: 16.3194 ± 0.0013 Å
• b: 10.7454 ± 0.0005 Å
• c: 22.9601 ± 0.0017 Å
• α: 90°
• β: 97.397 ± 0.006°
• γ: 90°
• Cell volume: 3992.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1363
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2727
• Weighted residual factors for all reflections included in the refinement: 0.3049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No