Information card for entry 7044698

Structure parameters

• Formula: C204 H252 Cu8 F36 N60 P6 Se24
• Calculated formula: C204 H252 Cu8 F36 N60 P6 Se24
• SMILES: C12N(C=CN1c1cccc(n1)N1C(N(C=C1)C(C)C)=[Se][Cu]1[Se]=C3N(C=CN3c3cccc(n3)N3C(N(C=C3)C(C)C)=[Se][Cu]3[Se]=C4N(C=CN4c4cccc(N5C(N(C=C5)C(C)C)=[Se][Cu]5[Se]=C6N(C=CN6c6cccc(N7C(N(C=C7)C(C)C)=[Se][Cu]([Se]=C7N(C=CN7c7nc(ccc7)N7C(N(C=C7)C(C)C)=[Se]1)C(C)C)[Se]=C1N(C=CN1c1nc(ccc1)N1C(N(C=C1)C(C)C)=[Se][Cu]1[Se]=C7N(C=CN7c7cccc(N8C(N(C=C8)C(C)C)=[Se][Cu]([Se]=2)[Se]=C2N(C=CN2c2cccc(N8C(N(C=C8)C(C)C)=[Se][Cu]([Se]=C8N(C=CN8c8cccc(n8)N8C(N(C=C8)C(C)C)=[Se]3)C(C)C)[Se]=C3N(C=CN3c3cccc(N8C(N(C=C8)C(C)C)=[Se][Cu]([Se]=C8N(C=CN8c8cccc(N9C(N(C=C9)C(C)C)=[Se]1)n8)C(C)C)[Se]=C1N(C=CN1c1cccc(N8C(N(C=C8)C(C)C)=[Se]5)n1)C(C)C)n3)C(C)C)n2)C(C)C)n7)C(C)C)C(C)C)n6)C(C)C)n4)C(C)C)C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Large CuI8 Chalcogenone Cubic Cages with Non-interacting Counter Ion
• Authors of publication: Katam, Srinivas; Ganesan, Prabusankar
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 24.82051 ± 0.00014 Å
• b: 24.82051 ± 0.00014 Å
• c: 24.82051 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15290.9 ± 0.15 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 222
• Hermann-Mauguin space group symbol: P n -3 n
• Hall space group symbol: -P 4a 2bc 3
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No