Information card for entry 1546664

Structure parameters

• Chemical name: Chloridocarbonyl{(1<i>S</i>,2<i>S</i>)-<i>N</i>-[2-(diphenylphosphanyl)ethyl]-<i>N</i>'-[2-(dicyclohexylphosphanyl)ethylidenyl]-1,2-diphenylethane-1,2-diamine}iron(II) tetraphenylborate
• Formula: C67 H72 B Br Fe N2 O P2
• Calculated formula: C67 H72 B Br Fe N2 O P2
• SMILES: [Fe]123(Br)([P](CC[NH]2[C@H]([C@@H]([N]3=CC[P]1(C1CCCCC1)C1CCCCC1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Bromidocarbonyl{(1<i>S</i>,2<i>S</i>)-<i>N</i>-[2-(dicyclohexylphosphanyl)ethylidenyl]-<i>N</i>'-[2-(diphenylphosphanyl)ethyl]-1,2-diphenylethane-1,2-diamine}iron(II) tetraphenylborate
• Authors of publication: Smith, Samantha A. M.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: x170452
• a: 12.8083 ± 0.0008 Å
• b: 14.637 ± 0.001 Å
• c: 18.9082 ± 0.0012 Å
• α: 106.916 ± 0.002°
• β: 98.406 ± 0.002°
• γ: 110.635 ± 0.002°
• Cell volume: 3048.9 ± 0.4 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes