Information card for entry 7062532

Structure parameters

• Formula: C39 H33 Br Cl2 Cu N5 P2
• Calculated formula: C39 H33 Br Cl2 Cu N5 P2
• SMILES: Br[Cu]12[P](c3ccccc3)(c3n(nnc3c3[n]2c(N([P]1(c1ccccc1)c1ccccc1)C)ccc3)c1ccccc1)c1ccccc1.ClCCl
• Title of publication: 1,2,3-Triazolyl bisphosphine with pyridyl functionality: synthesis, copper(i) chemistry and application in click catalysis
• Authors of publication: Sheokand, Sonu; Mohite, Manali A.; Mondal, Dipanjan; Rangarajan, Shalini; Balakrishna, Maravanji S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 28
• Pages of publication: 13538 - 13546
• a: 10.2611 ± 0.0003 Å
• b: 25.5075 ± 0.0007 Å
• c: 13.8777 ± 0.0004 Å
• α: 90°
• β: 92.168 ± 0.003°
• γ: 90°
• Cell volume: 3629.68 ± 0.18 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 7
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No