Information card for entry 2232693

Structure parameters

• Common name: 1286 [Fe(PNP-triazine-OEt)(CH3CN)3](BF4)2.(CH3CN)2
• Chemical name: Tris(acetonitrile-κ<i>N</i>){2,6-bis[(diphenylphosphanyl)amino]-4-ethoxy- 1,3,5-triazine-κ^3^<i>P</i>,<i>N</i>^1^,<i>P</i>'}iron(II) bis(tetrafluoridoborate) acetonitrile disolvate
• Formula: C39 H42 B2 F8 Fe N10 O P2
• Calculated formula: C39 H42 B2 F8 Fe N10 O P2
• SMILES: [Fe]12([P](Nc3[n]2c(nc(OCC)n3)N[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC
• Title of publication: Tris(acetonitrile-κ<i>N</i>){2,6-bis[(diphenylphosphanyl)amino]-4-ethoxy-1,3,5-triazine-κ^3^<i>P</i>,<i>N</i>^1^,<i>P</i>'}iron(II) bis(tetrafluoridoborate) acetonitrile disolvate
• Authors of publication: Koley, Moumita; Kirchner, Karl; Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1842 - m1843
• a: 8.8548 ± 0.0004 Å
• b: 13.8402 ± 0.0007 Å
• c: 20.1352 ± 0.001 Å
• α: 71.399 ± 0.002°
• β: 82.731 ± 0.002°
• γ: 72.789 ± 0.002°
• Cell volume: 2232.58 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes