Information card for entry 1554156

Structure parameters

• Common name: DACPhenylIsocyanateCarbimidate
• Formula: C31 H33 N3 O3
• Calculated formula: C31 H33 N3 O3
• SMILES: N1(C(=[N+](C(=O)C(C1=O)(C)C)c1c(cc(cc1C)C)C)/C([O-])=N/c1ccccc1)c1c(cc(cc1C)C)C
• Title of publication: Poly(2-imino-4-oxazolidinone)s via the Condensation of Diamidocarbenes with Bis(isocyanate)s
• Authors of publication: Lee, Young-Gi; Kang, Songsu; Moerdyk, Jonathan P.; Bielawski, Christopher W.
• Journal of publication: Macromolecules
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 24
• Pages of publication: 9081
• a: 17.244 ± 0.003 Å
• b: 18.378 ± 0.003 Å
• c: 19.472 ± 0.003 Å
• α: 90°
• β: 113.868 ± 0.003°
• γ: 90°
• Cell volume: 5643.1 ± 1.6 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• 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: 0.1614
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1806
• 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