Information card for entry 4333348

Structure parameters

• Formula: C80 H84 Cu6 Mo2 N8 O2 P2 S12
• Calculated formula: C80 H84 Cu6 Mo2 N8 O2 P2 S12
• SMILES: C(=N[Cu]12[S]3[Cu]45[N]#CS[Cu]67(N=C=S)[S]8[Cu]9(N=C=S)[S]%10[Cu]%11([N]#CS[Cu]%12%13(N=C=S)[S]1[Mo]1%14%15%16234%13([c]4([c]1([c]%14([c]%15([c]%164C)C)C)C)C)[S]5%12)[S]6[Mo]1234789%10%11[c]5([c]1([c]2([c]3([c]45C)C)C)C)C)=S.N(C)(C=O)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N(C)(C)C=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Construction of [(eta5-C5Me5)MoS3Cu3]-based supramolecular assemblies from the [(eta5-C5Me5)MoS3(CuNCS)3]- cluster anion and multitopic ligands with different symmetries.
• Authors of publication: Zhang, Wen-Hua; Song, Ying-Lin; Ren, Zhi-Gang; Li, Hong-Xi; Li, Ling-Ling; Zhang, Yong; Lang, Jian-Ping
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 6647 - 6660
• a: 14.924 ± 0.003 Å
• b: 31.721 ± 0.006 Å
• c: 9.4866 ± 0.0019 Å
• α: 90°
• β: 94.31 ± 0.03°
• γ: 90°
• Cell volume: 4478.3 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• 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: 0.0932
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No