Information card for entry 4504408

Structure parameters

• Formula: C208 H208 Cl8 Cu8 N48 S16
• Calculated formula: C208 H208 Cl8 Cu8 N48 S16
• SMILES: C(=[S][Cu]([S]=C(Nc1ccc(cc1)C)Nc1ccccn1)Cl)(Nc1ccc(cc1)C)Nc1ccccn1.[Cu]1([S]=C(Nc2ccc(cc2)C)Nc2ccccn2)([S]=C(Nc2ccc(cc2)C)Nc2ccccn2)[Cl][Cu]([Cl]1)([S]=C(Nc1ccc(cc1)C)Nc1ccccn1)[S]=C(Nc1ccc(cc1)C)Nc1ccccn1.[Cu]12([Cu]([S]1=C(Nc1ccc(cc1)C)Nc1ccccn1)([S]2=C(Nc1ccc(cc1)C)Nc1ccccn1)([S]=C(Nc1ccc(cc1)C)Nc1ncccc1)Cl)(Cl)[S]=C(Nc1ccccn1)Nc1ccc(cc1)C.C(=[S][Cu]([S]=C(Nc1ccc(cc1)C)Nc1ccccn1)Cl)(Nc1ccc(cc1)C)Nc1ccccn1.[Cu]12([Cu](Cl)([S]1=C(Nc1ccc(cc1)C)Nc1ccccn1)([S]2=C(Nc1ccc(cc1)C)Nc1ccccn1)[S]=C(Nc1ccc(cc1)C)Nc1ccccn1)(Cl)[S]=C(Nc1ccc(cc1)C)Nc1ccccn1
• Title of publication: Crystal Packing in Equilibrating Systems: A Single Crystal Containing Three Isomers of CuCl(1-pyridin-2-yl-3-p-tolyl-thiourea)2
• Authors of publication: Lenthall, Joseph T.; Anderson, Kirsty M.; Smith, Stephen J.; Steed, Jonathan W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1858
• a: 25.271 ± 0.002 Å
• b: 19.6049 ± 0.0014 Å
• c: 21.8179 ± 0.0016 Å
• α: 90°
• β: 101.369 ± 0.003°
• γ: 90°
• Cell volume: 10597.3 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1752
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No