Information card for entry 4323934

Structure parameters

• Common name: [Fe((DMG)BPh2)2(i-pr-NH2)2].2CH2Cl2
• Chemical name: bis(isopropylamine)bis(dimethylglyoximato(diphenylborato))iron(II)
• Formula: C40 H54 B2 Cl4 Fe N6 O4
• Calculated formula: C40 H54 B2 Cl4 Fe N6 O4
• SMILES: [B]1(O[N]2[Fe]34([N](=C(C(C)=[N]3O1)C)O[B](O[N]4=C(C=2C)C)(c1ccccc1)c1ccccc1)([NH2]C(C)C)[NH2]C(C)C)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• 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: 10.313 ± 0.003 Å
• b: 10.597 ± 0.002 Å
• c: 11.376 ± 0.004 Å
• α: 84.72°
• β: 67.78°
• γ: 89.97°
• Cell volume: 1145.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2126
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections: 0.2002
• Weighted residual factors for significantly intense reflections: 0.1438
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No