Information card for entry 4323930

Structure parameters

• Common name: [Fe((DMG)BPh2)2(PY)2]
• Chemical name: bis(pyridine)bis(dimethylglyoximato(diphenylborato))iron(II)
• Formula: C42 H42 B2 Fe N6 O4
• Calculated formula: C42 H42 B2 Fe N6 O4
• SMILES: [Fe]123([N]4O[B](O[N]3=C(C(=[N]2O[B](O[N]1=C(C=4C)C)(c1ccccc1)c1ccccc1)C)C)(c1ccccc1)c1ccccc1)([n]1ccccc1)[n]1ccccc1
• Title of publication: Stereochemistry of Boron-Functionalized (Dioximato)iron(II) Complexes. Control of Nonbonded Interactions on Soft Conformational Surfaces
• Authors of publication: Isak Vernik; Dennis V. Stynes
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 6210 - 6220
• a: 19.694 ± 0.004 Å
• b: 11.762 ± 0.002 Å
• c: 17.264 ± 0.003 Å
• α: 90°
• β: 92.26 ± 0.03°
• γ: 90°
• Cell volume: 3995.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0983
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections: 0.1356
• Weighted residual factors for significantly intense reflections: 0.1102
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No