Information card for entry 7706549

Structure parameters

• Formula: C58 H54 Ca N2 O2 P2
• Calculated formula: C58 H54 Ca N2 O2 P2
• SMILES: [Ca]1([O]2CCCC2)([O]2CCCC2)N(P(c2ccccc2)c2ccccc2)c2c(c3c(cc2)cccc3)c2c(N1P(c1ccccc1)c1ccccc1)ccc1c2cccc1.c1ccccc1
• Title of publication: Calcium catalyzed enantioselective intramolecular alkene hydroamination with chiral <i>C</i>₂-symmetric bis-amide ligands.
• Authors of publication: Stegner, Philipp C.; Eyselein, Jonathan; Ballmann, Gerd M.; Langer, Jens; Schmidt, Jochen; Harder, Sjoerd
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 3178 - 3185
• a: 20.5914 ± 0.0003 Å
• b: 20.9696 ± 0.0003 Å
• c: 22.3214 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9638.2 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No