Information card for entry 7218249

Structure parameters

• Formula: C29 H28 Cu N2 O P S6
• Calculated formula: C29 H28 Cu N2 O P S6
• SMILES: [Cu](SC(=O)c1sccc1)([S]=C1SCCN1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[S]=C1SCCN1
• 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: 10.0157 ± 0.0012 Å
• b: 10.0218 ± 0.0012 Å
• c: 18.17 ± 0.002 Å
• α: 77.489 ± 0.011°
• β: 79.64 ± 0.011°
• γ: 66.284 ± 0.012°
• Cell volume: 1621.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No