Information card for entry 7062559

Structure parameters

• Chemical name: Cat 7
• Formula: C22 H26 Cu F6 N6 P S2
• Calculated formula: C22 H26 Cu F6 N6 P S2
• SMILES: [Cu]12([S]=C3N(C=CN3c3[n]1cccc3)C(C)C)[S]=C1N(C=CN1C(C)C)c1[n]2cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Highly active higher coordinated copper(i)–N-heterocyclic chalcogenone catalysed click chemistry
• Authors of publication: Mandal, Suman; Harijan, Dinesh; Muduli, Gopendra; Subramaniyam, Kalaivanan; Rengan, Aravind Kumar; Prabusankar, Ganesan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 32
• Pages of publication: 15027 - 15035
• a: 11.7935 ± 0.0007 Å
• b: 12.0809 ± 0.0007 Å
• c: 12.2924 ± 0.0007 Å
• α: 102 ± 0.002°
• β: 110.065 ± 0.002°
• γ: 111.341 ± 0.002°
• Cell volume: 1417.11 ± 0.15 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No