Information card for entry 4069786

Structure parameters

• Formula: C50 H64 Fe2 N6 S2
• Calculated formula: C50 H64 Fe2 N6 S2
• SMILES: c1([n+](c2c(cc3c(c2)n(c([n+]3C(C)(C)CC)/C([S-])=N/[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)C(C)(C)CC)n1C(C)(C)CC)C(C)(C)CC)/C([S-])=N/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]8[cH]72
• Title of publication: Indirectly Connected Bis(N-Heterocyclic Carbene) Bimetallic Complexes: Dependence of Metal−Metal Electronic Coupling on Linker Geometry
• Authors of publication: Tennyson, Andrew G.; Khramov, Dimitri M.; Varnado, C. Daniel; Creswell, Philip T.; Kamplain, Justin W.; Lynch, Vincent M.; Bielawski, Christopher W.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5142
• a: 7.1802 ± 0.0003 Å
• b: 15.3752 ± 0.0006 Å
• c: 20.6343 ± 0.0009 Å
• α: 90°
• β: 95.452 ± 0.002°
• γ: 90°
• Cell volume: 2267.66 ± 0.16 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1713
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No