Information card for entry 7055759

Structure parameters

• Formula: C47 H58 Br Cu N2 O4
• Calculated formula: C47 H58 Br Cu N2 O4
• SMILES: Br[Cu]=C1N(CCCC)C=CN1c1cc2Cc3c(OCCC)c(Cc4cccc(c4OCCC)Cc4c(OCCC)c(Cc(c2OCCC)c1)ccc4)ccc3
• Title of publication: Copper complexes bearing an NHC–calixarene unit: synthesis and application in click chemistry
• Authors of publication: Ourri, Benjamin; Tillement, Olivier; Tu, Tao; Jeanneau, Erwann; Darbost, Ulrich; Bonnamour, Isabelle
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 9477
• a: 16.6624 ± 0.0017 Å
• b: 15.2623 ± 0.0014 Å
• c: 19.0219 ± 0.0016 Å
• α: 90°
• β: 104.39 ± 0.01°
• γ: 90°
• Cell volume: 4685.6 ± 0.8 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0905
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for all reflections: 0.1745
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0181
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No