Information card for entry 1567063

Structure parameters

• Formula: C192 H242 Cl2 Cu18 P4 S12
• Calculated formula: C192 H242 Cl2 Cu18 P4 S12
• SMILES: [Cu]1([S]2([Cu]34567[Cu]89%10%11[Cu]%12%13%14%15%16%17%18%19[Cu]%20%21%22%23[Cu]%24([S]%25([Cu]%26%27%14%21([Cu]%14%12%20([Cu]%12%20%16%26[Cu]([S]%27%20C%16%20CC%21CC(C%20)CC(C%16)C%21)([S]%14([Cu]%14[Cu]%16([S]8([Cu]([S]6([Cu]683%13([Cu]4%15([S]1([Cu]1([Cu]%25[S]1C13CC4CC(CC(C4)C1)C3)[S]%22([Cu]25[Cl]9)C12CC3CC(CC(C1)C3)C2)C12CC3CC(C1)CC(C2)C3)([Cl]6)[H]7%10%178)[S]%12%16C12CC3CC(CC(C2)C3)C1)C12CC3CC(CC(C3)C2)C1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C2)C1)[S]%14C12CC3CC(C2)CC(C1)C3)C12CC3CC(CC(C1)C3)C2)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([S]%23%24C12CC3CC(C2)CC(C1)C3)[H]%11%18)[H]%19)C12CC3CC(C2)CC(C1)C3)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: [Cu18H3(S-Adm)12(PPh3)4Cl2]: Fusion of Platonic and Johnson Solids Through Cu(0) Center and Its Photophysical Properties
• Authors of publication: Mandal, Sukhendu; Das, Anish Kumar; Biswas, Sourav; Wani, Vaibhav Shridhar; Nair, Akhil S.; Pathak, Biswarup
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 19.2184 ± 0.0002 Å
• b: 47.4362 ± 0.0006 Å
• c: 24.0097 ± 0.0003 Å
• α: 90°
• β: 100.521 ± 0.0012°
• γ: 90°
• Cell volume: 21520.4 ± 0.5 ų
• Cell temperature: 173 ± 0.02 K
• Ambient diffraction temperature: 173 ± 0.02 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: 0.0722
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No