Information card for entry 1508224

Structure parameters

• Formula: C20 H22 B2 F8 Fe2 N4 O4
• Calculated formula: C20 H22 B2 F8 Fe2 N4 O4
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]2345(C#[O])(C#[O])[N]12C[N]3(CN(C1)CN(C2)C3)[Fe]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Reactions of N-heterocyclic ligands with substitutionally labile organometallic complexes, [(eta5-C5R5)Fe(CO)2E]BF4
• Authors of publication: Mthiruaine, Cyprian M.; Friedrich, Holger B.; Changamu, Evans O.; Bala, Muhammad D.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 390
• Pages of publication: 83 - 94
• a: 8.6025 ± 0.0001 Å
• b: 10.2951 ± 0.0002 Å
• c: 27.5041 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2435.86 ± 0.07 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: 0.0314
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No