Information card for entry 7002027

Structure parameters

• Formula: C33 H27 Cl5 Fe Ir2 N4 O4
• Calculated formula: C32 H26 Cl2 Fe Ir2 N4 O4
• SMILES: [Ir](Cl)(=C1N(c2ccccc2N1[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[c]1([cH]6[cH]7[cH]8[cH]91)N1C(=[Ir](Cl)(C#[O])C#[O])N(c2ccccc12)CC)CC)(C#[O])C#[O]
• Title of publication: 1,1′-Bis(N-benzimidazolylidene)ferrocene: synthesis and study of a novel ditopic ligand and its transition metal complexes
• Authors of publication: Varnado Jr, C. Daniel; Lynch, Vincent M.; Bielawski, Christopher W.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7253
• a: 15.81 ± 0.0002 Å
• b: 14.549 ± 0.0002 Å
• c: 17.193 ± 0.0002 Å
• α: 90°
• β: 110.552 ± 0.001°
• γ: 90°
• Cell volume: 3703.03 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No