Information card for entry 1508226

Structure parameters

• Formula: C11 H11 B F4 Fe N2 O2
• Calculated formula: C11 H11 B F4 Fe N2 O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]2345(C#[O])(C#[O])[n]1ccn(c1)C.[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: 17.8135 ± 0.0006 Å
• b: 9.9651 ± 0.0004 Å
• c: 23.9093 ± 0.001 Å
• α: 90°
• β: 95.386 ± 0.001°
• γ: 90°
• Cell volume: 4225.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No