Information card for entry 4323937

Structure parameters

• Common name: [Fe((DMG)BF2)2(PIP)2]
• Chemical name: bis(piperidine)bis(dimethylglyoximato(difluoroborato))iron(II)
• Formula: C18 H34 B2 F4 Fe N6 O4
• Calculated formula: C18 H34 B2 F4 Fe N6 O4
• SMILES: [B]1(F)(F)O[N]2=C(C(C)=[N]3[Fe]42([N](O1)=C(C(C)=[N]4O[B](F)(F)O3)C)([NH]1CCCCC1)[NH]1CCCCC1)C
• 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: 8.531 ± 0.001 Å
• b: 11.974 ± 0.002 Å
• c: 12.067 ± 0.001 Å
• α: 90°
• β: 97.29 ± 0.01°
• γ: 90°
• Cell volume: 1222.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.1055
• Goodness-of-fit parameter for all reflections: 1.023
• 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