Information card for entry 4323928

Structure parameters

• Common name: [Fe((DMG)BPh2)2(TCNE)(PY)].2CH2Cl2
• Chemical name: mono(pyridine)mono(tetracyanoethene)bis(dimethylglyoximato(diphenyborato) )iron(II)
• Formula: C45 H41 B2 Cl4 Fe N9 O4
• Calculated formula: C45 H41 B2 Cl4 Fe N9 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]#CC(=C(C#N)C#N)C#N)[n]1ccccc1.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: 10.371 ± 0.002 Å
• b: 19.599 ± 0.004 Å
• c: 12.363 ± 0.002 Å
• α: 90°
• β: 109.56 ± 0.03°
• γ: 90°
• Cell volume: 2367.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.0839
• Goodness-of-fit parameter for all reflections: 0.929
• Goodness-of-fit parameter for significantly intense reflections: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No