Information card for entry 7241930

Structure parameters

• Common name: DPrCuCl in manuscript
• Formula: C41 H49 Cl6 Cu N2
• Calculated formula: C41 H49 Cl6 Cu N2
• SMILES: [Cu](Cl)=C1N(Cc2c(cccc2)c2c(CN1c1c(cccc1C(C)C)C(C)C)cccc2)c1c(cccc1C(C)C)C(C)C.C(Cl)(Cl)Cl.C(Cl)Cl
• Title of publication: Copper-catalysed synthesis of α-alkylidene cyclic carbonates from propargylic alcohols and CO2
• Authors of publication: Cervantes-Reyes, Alejandro; Farshadfar, Kaveh; Rudolph, Matthias; Rominger, Frank; Schaub, Thomas; Ariafard, Alireza; Hashmi, A. Stephen K.
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 889 - 897
• a: 10.624 ± 0.0012 Å
• b: 23.227 ± 0.003 Å
• c: 17.226 ± 0.002 Å
• α: 90°
• β: 97.34 ± 0.003°
• γ: 90°
• Cell volume: 4215.9 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1998
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No