Information card for entry 1558995

Structure parameters

• Chemical name: [Bis(3,7-dibenzyl-1,5-di(1’-(R)-phenylethyl)-1,5-diaza-3,7-diphosphacyclooctane)- bis(acetonitrile)iron(II)] tetrafluoroborate
• Formula: C76 H92 B2 F8 Fe N8 P4
• Calculated formula: C76 H92 B2 F8 Fe N8 P4
• SMILES: C(C)#[N][Fe]12([N]#CC)([P]3(CN(C[P]1(CN(C3)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)[P]1(CN(C[P]2(CN(C1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1.C(#N)C.C(#N)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Synthesis and Structure of Iron (II) Complexes of Functionalized 1,5-Diaza-3,7-Diphosphacyclooctanes.
• Authors of publication: Spiridonova, Yulia S.; Nikolaeva, Yulia A.; Balueva, Anna S.; Musina, Elvira I.; Litvinov, Igor A.; Strelnik, Igor D.; Khrizanforova, Vera V.; Budnikova, Yulia G.; Karasik, Andrey A.
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2020
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 3775
• a: 13.7178 ± 0.0014 Å
• b: 20.452 ± 0.002 Å
• c: 27.659 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7759.9 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2051
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No