Information card for entry 7218250

Structure parameters

• Formula: C48 H39 Cu N2 O P2 S3
• Calculated formula: C48 H39 Cu N2 O P2 S3
• 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: 13.2247 ± 0.0004 Å
• b: 19.1038 ± 0.0006 Å
• c: 18.0282 ± 0.0006 Å
• α: 90°
• β: 108.708 ± 0.004°
• γ: 90°
• Cell volume: 4314 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1002
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No