Information card for entry 4075505

Structure parameters

• Formula: C53 H68 B11 Fe N6 P3 Sn
• Calculated formula: C53 H68 B11 Fe N6 P3 Sn
• SMILES: C(C)#[N][Fe]12([N]#CC)([P](CC(C[P]2(c2ccccc2)c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)[Sn]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671.C(#N)C.C(#N)C.C(#N)C.N#CC
• Title of publication: Bimetallic Zwitterionic Complexes with an Ambident Stanna-closo-dodecaborate Ligand: [1-{M(CO)5}-2,7,8-(μ-H)3-{Fe(triphos)}-SnB11H11] (M = Cr, Mo, W)
• Authors of publication: Gädt, Torben; Eichele, Klaus; Wesemann, Lars
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 3904
• a: 16.7406 ± 0.0006 Å
• b: 17.863 ± 0.0005 Å
• c: 19.7267 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5899 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No