Information card for entry 7117589

Structure parameters

• Formula: C73 H57 Fe N2 O4 P
• Calculated formula: C73 H57 Fe N2 O4 P
• SMILES: [Fe]([PH]=C1N(C=CN1c1c(C(c2ccccc2)c2ccccc2)cc(cc1C(c1ccccc1)c1ccccc1)C)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Isolation of a Lewis base stabilized parent phosphenium (PH2(+)) and related species.
• Authors of publication: Liu, Liu; Ruiz, David A.; Dahcheh, Fatme; Bertrand, Guy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 64
• Pages of publication: 12732 - 12735
• a: 12.6626 ± 0.0008 Å
• b: 18.3247 ± 0.0011 Å
• c: 25.5405 ± 0.0015 Å
• α: 90°
• β: 101.719 ± 0.002°
• γ: 90°
• Cell volume: 5802.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1433
• 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