Information card for entry 4323932

Structure parameters

• Common name: [Fe((DMG)BPh2)2(CH3CN)2].2CH3CN
• Chemical name: bis(acetonitrile)bis(dimethylglyoximato(diphenylborato))iron(II)
• Formula: C40 H38 B2 Fe N8 O4
• Calculated formula: C40 H38 B2 Fe N8 O4
• SMILES: C1(C(C)=[N]2[Fe]34([N]=1O[B](O[N]4=C(C(C)=[N]3O[B](O2)(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC)C.CC#N.CC#N
• 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: 8.641 ± 0.001 Å
• b: 8.95 ± 0.004 Å
• c: 14.277 ± 0.002 Å
• α: 106.06°
• β: 103.71°
• γ: 97.38°
• Cell volume: 1008.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1502
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections: 0.2607
• Weighted residual factors for significantly intense reflections: 0.1948
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No