Information card for entry 1558996

Structure parameters

• Chemical name: [Bis(3,7-dibenzyl-1,5-di(1?-(R)-phenylethyl)-1,5-diaza-3,7-diphosphacyclooctane)- tetrafluoroboratoiron(II)] tetrafluoroborate
• Formula: C249 H294 B5 F20 Fe3 N12 O15 P12
• Calculated formula: C249 H330 B5 F20 Fe3 N12 O15 P12
• SMILES: [B](F)(F)(F)[F-].C1N(C[P]2(CN(C[P]1(Cc1ccccc1)[Fe]132([F][B](F)([F]1)F)[P]1(CN(C[P]3(CN(C1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.[B]1([F][Fe]23([F]1)([P]1(CN(C[P]2(CN(C1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)[P]1(CN(C[P]3(CN(C1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)(F)F.[B]1([F][Fe]23([F]1)([P]1(CN(C[P]2(CN(C1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)[P]1(CN(C[P]3(CN(C1)[C@H](C)c1ccccc1)Cc1ccccc1)[C@H](C)c1ccccc1)Cc1ccccc1)(F)F.[B](F)(F)(F)[F-].C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C
• 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: 22.651 ± 0.002 Å
• b: 22.651 ± 0.002 Å
• c: 15.3431 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6817.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 150
• Hermann-Mauguin space group symbol: P 3 2 1
• Hall space group symbol: P 3 2"
• Residual factor for all reflections: 0.2191
• Residual factor for significantly intense reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.2221
• Weighted residual factors for all reflections included in the refinement: 0.2794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No