Information card for entry 4070840

Structure parameters

• Formula: C53 H66 Cl F3 N2 O6 Os S
• Calculated formula: C53 H66 Cl F3 N2 O6 Os S
• SMILES: [Os]12345(Cl)(=C=CC(O)(c6ccccc6)c6ccccc6)(=C6N(C=CN6c6c(C(C)C)cccc6C(C)C)c6c(C(C)C)cccc6C(C)C)[c]6([cH]5[cH]4[c]3([cH]2[cH]16)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.O.O
• Title of publication: Osmium−Allenylidene Complexes Containing an N-Heterocyclic Carbene Ligand
• Authors of publication: Castarlenas, Ricardo; Esteruelas, Miguel A.; Lalrempuia, Ralte; Oliván, Montserrat; Oñate, Enrique
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 4
• Pages of publication: 795
• a: 17.657 ± 0.002 Å
• b: 18.14 ± 0.002 Å
• c: 16.2916 ± 0.0019 Å
• α: 90°
• β: 97.237 ± 0.002°
• γ: 90°
• Cell volume: 5176.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No