Information card for entry 7713973

Structure parameters

• Formula: C26 H27 Br Cu N S4
• Calculated formula: C26 H27 Br Cu N S4
• Title of publication: Solvatochromic behaviour of cyclic dithioether-functionalized triphenylamine ligands and their mechano-responsive Cu(I) coordination polymers
• Authors of publication: Pandey, Dilip; Singh, Gopal; Mishra, Shivendu; Viau, Lydie; Knorr, Michael; Raghuvanshi, Abhinav
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.1179 ± 0.0004 Å
• b: 9.9871 ± 0.0004 Å
• c: 26.3324 ± 0.0008 Å
• α: 90°
• β: 97.071 ± 0.003°
• γ: 90°
• Cell volume: 2640.61 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0733
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No