Information card for entry 4348901

Structure parameters

• Formula: C38 H44 Cu6 I6 N8 S2
• Calculated formula: C38 H44 Cu6 I6 N8 S2
• SMILES: [I]1[Cu]234[I]5[Cu]6713[I]1[Cu]3856[n]5[n]2n(Cc2ccc6ccccc6[n]42)cc5CC[S](C2CCCC2)[Cu]2456[I][Cu]9%105[I]2[Cu]186([I]34)[n]1[n]%10n(Cc2ccc3ccccc3[n]92)cc1CC[S]7C1CCCC1
• Title of publication: Assembly of photoluminescent [CunIn] (n = 4, 6 and 8) clusters by clickable hybrid [N,S] ligands
• Authors of publication: Bai, Shi-Qiang; Jiang, Lu; Tan, Ai Lin; Yeo, Sing Chen; Young, David James; Andy Hor, T. S.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 1011
• a: 8.7035 ± 0.0007 Å
• b: 9.4819 ± 0.0008 Å
• c: 15.5066 ± 0.0013 Å
• α: 86.7966 ± 0.0019°
• β: 82.541 ± 0.002°
• γ: 71.2768 ± 0.0018°
• Cell volume: 1201.58 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No