Information card for entry 7044156

Structure parameters

• Formula: C52.5 H71 Ga N2 O4.5
• Calculated formula: C49 H67 Ga N2 O4
• SMILES: C1C(C[N]2=Cc3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O[Ga]32([N]1=Cc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O3)OCc1ccccc1)(C)C.C(c1ccccc1)O
• Title of publication: Mononuclear Salen-gallium complexes for iso-selective ring-opening polymerization (ROP) of rac-lactide
• Authors of publication: SPECKLIN, David; Fliedel, Christophe; Hild, Frédéric; Mameri, Samir; Karmazin, Lydia; Bailly, Corinne; Dagorne, Samuel
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13 ± 0.003 Å
• b: 13.848 ± 0.003 Å
• c: 14.499 ± 0.003 Å
• α: 76.215 ± 0.005°
• β: 74.526 ± 0.004°
• γ: 85.504 ± 0.005°
• Cell volume: 2442.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1888
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No