Information card for entry 7218254

Structure parameters

• Formula: C48 H40 Cu4 N4 O4 S12
• Calculated formula: C48 H40 Cu4 N4 O4 S12
• SMILES: N1C(SCC1)=[S]1[Cu]23[Cu]1([S]=C1NCCS1)([S]2C(=O)c1ccccc1)[S](C(=O)c1ccccc1)[Cu]12[S](C(=O)c4ccccc4)[Cu]2([S]3C(=O)c2ccccc2)([S]1=C1SCCN1)[S]=C1NCCS1.c1ccccc1C
• Title of publication: Studies of structural diversity due to inter-/intra-molecular hydrogen bonding and photoluminescent properties in thiocarboxylate Cu(I) and Ag(I) complexes
• Authors of publication: Singh, Suryabhan; Bhattacharya, Subrato
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 8.553 ± 0.005 Å
• b: 11.605 ± 0.005 Å
• c: 14.138 ± 0.005 Å
• α: 82.59 ± 0.005°
• β: 83.221 ± 0.005°
• γ: 86.617 ± 0.005°
• Cell volume: 1380.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1532
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No