Information card for entry 7123453

Structure parameters

• Chemical name: {Na[OC(B[{N(2,6-iPr-C6H3)}2(CH)2])PFe(CO)2Cp*}2*1.5hex
• Formula: C87 H123 B2 Fe2 N4 Na2 O6 P2
• Calculated formula: C87 H123 B2 Fe2 N4 Na2 O6 P2
• SMILES: [Na]12[O]#C[Fe]34567(C#[O][Na]8([O]1C(=P3)B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O]#C[Fe]139%10(C#[O])(P=C([O]28)B2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[c]2([c]1([c]3([c]9([c]%102C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.CCCCCC.CCCCCC
• Title of publication: Synthesis of metallophophaalkenes by reaction of organometallic nucleophiles with a phosphaethynolato-borane
• Authors of publication: Wilson, Daniel; Goicoechea, Jose M.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.4481 ± 0.0004 Å
• b: 16.815 ± 0.0007 Å
• c: 22.2412 ± 0.0011 Å
• α: 96.817 ± 0.004°
• β: 94.522 ± 0.003°
• γ: 107.257 ± 0.004°
• Cell volume: 4382.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0812
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No