Information card for entry 1508225

Structure parameters

• Formula: C16 H21 B F4 Fe N2 O2
• Calculated formula: C16 H21 B F4 Fe N2 O2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]2345(C#[O])(C#[O])[n]1cn(cc1)C)C)C)C)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: 17.084 ± 0.0004 Å
• b: 13.9877 ± 0.0004 Å
• c: 7.6984 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1839.65 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No