Information card for entry 1513475

Structure parameters

• Common name: DACHPPh2
• Formula: C42 H45 N2 O2 P
• Calculated formula: C42 H45 N2 O2 P
• SMILES: P(C1N(C(=O)C(C(=O)N1c1c(cc(cc1C)C)C)(C)C)c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: Exploring the chemistry of n,n'-diamidocarbenes with organophosphorus compounds.
• Authors of publication: Chase, Daniel T.; Moerdyk, Jonathan P.; Bielawski, Christopher W.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 812 - 815
• a: 14.3562 ± 0.0008 Å
• b: 14.8127 ± 0.0008 Å
• c: 17.4328 ± 0.0009 Å
• α: 90°
• β: 110.316 ± 0.002°
• γ: 90°
• Cell volume: 3476.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No