Information card for entry 7033992

Structure parameters

• Chemical name: (2-methyl-1,3-bis(2,6-diisopropylphenyl)-1,3,2-diazaphospholene)-tetracarbonyl-iron(0)
• Formula: C31 H39 Fe N2 O4 P
• Calculated formula: C31 H39 Fe N2 O4 P
• SMILES: C1=CN([P](N1c1c(cccc1C(C)C)C(C)C)(C)[Fe](C#[O])(C#[O])(C#[O])C#[O])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: 19.7315 ± 0.0014 Å
• b: 20.5098 ± 0.0016 Å
• c: 7.4442 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3012.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No