Information card for entry 7101723

Structure parameters

• Common name: Cyclopentadienyl-1,4,7-triphospha-1,4-bis(2-fluorophenyl)-7- phenyl (5,6),(8,9)dibenzocyclononane iron (ii) tetraphenylborate acetonitrile solvate
• Chemical name: Cyclopentadienyl-1,4,7-triphospha-1,4-bis(2-fluorophenyl)-7-phenyl [5,6],[8,9]dibenzocyclononane iron (ii) tetraphenylborate acetonitrile solvate
• Formula: C63 H53 B F2 Fe N P3
• Calculated formula: C63 H53 B F2 Fe N P3
• SMILES: [Fe]123456([P]7(CC[P]1(c1c([P]2(c2c7cccc2)c2ccccc2)cccc1)c1c(F)cccc1)c1c(F)cccc1)[cH]1[cH]3[cH]4[cH]5[cH]61.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: Template synthesis of benzannulated triphosphacyclononanes‒a new class of phosphacrowns via template assisted nucleophilic P-C bond formation.
• Authors of publication: Albers, Thomas; Edwards, Peter G
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 8
• Pages of publication: 858 - 860
• a: 11.956 ± 0.002 Å
• b: 12.718 ± 0.004 Å
• c: 18.674 ± 0.008 Å
• α: 69.91 ± 0.02°
• β: 80.92 ± 0.02°
• γ: 74.67 ± 0.02°
• Cell volume: 2564.8 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No