Information card for entry 1516521

Structure parameters

• Formula: C28 H33 Cl Cr N5 O4
• Calculated formula: C28 H33 Cl Cr N5 O4
• SMILES: c12cccc3c1[n]1c(cc3)N(c3ccc4c5c(ccc4)O[Cr]1([n]35)(O2)([O]=CN(C)C)Cl)CCCC.CN(C)C=O
• Title of publication: Highly active Cr(iii) catalysts for the reaction of CO2 with epoxides
• Authors of publication: Elmas, Sait; Subhani, Muhammad A.; Harrer, Marcus; Leitner, Walter; Sundermeyer, Jörg; Müller, Thomas E.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1652
• a: 9.8802 ± 0.0004 Å
• b: 14.1274 ± 0.0004 Å
• c: 19.4439 ± 0.0009 Å
• α: 90°
• β: 94.197 ± 0.003°
• γ: 90°
• Cell volume: 2706.73 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0751
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No