Information card for entry 7033991

Structure parameters

• Chemical name: bis(1,3-bis(2,6-diisopropylphenyl)-1,3,2-diazaphospholenium)-dicarbonyl-ferrate(-II)
• Formula: C54 H72 Fe N4 O2 P2
• Calculated formula: C54 H72 Fe N4 O2 P2
• SMILES: [Fe](C#[O])(C#[O])(P1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)P1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: An anionic phosphenium complex as an ambident nucleophile.
• Authors of publication: Stadelmann, B.; Bender, J.; Förster, D; Frey, W.; Nieger, M.; Gudat, D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 13
• Pages of publication: 6023 - 6031
• a: 13.5063 ± 0.0005 Å
• b: 21.9821 ± 0.0008 Å
• c: 18.0479 ± 0.0005 Å
• α: 90°
• β: 107.775 ± 0.001°
• γ: 90°
• Cell volume: 5102.6 ± 0.3 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: 0.0752
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No