Information card for entry 7036853

Structure parameters

• Chemical name: acetonitrile[6-methyl-6-(pyridin-2-yl)-1,4-bis(pyridin-2-ylmethyl)- 1,4-diazepane]iron(II) tetraphenylborate
• Formula: C73 H70 B2 Fe N6
• Calculated formula: C73 H70 B2 Fe N6
• SMILES: [Fe]1234([N]5(CC[N]1(CC(C5)(C)c1[n]2cccc1)Cc1[n]4cccc1)Cc1[n]3cccc1)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(ii) complexes.
• Authors of publication: Kroll, Nicole; Theilacker, Kolja; Schoknecht, Marc; Baabe, Dirk; Wiedemann, Dennis; Kaupp, Martin; Grohmann, Andreas; Hörner, Gerald
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 44
• Pages of publication: 19232 - 19247
• a: 12.0919 ± 0.0002 Å
• b: 33.6364 ± 0.0005 Å
• c: 14.6502 ± 0.0002 Å
• α: 90°
• β: 90.496 ± 0.001°
• γ: 90°
• Cell volume: 5958.42 ± 0.16 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No