Information card for entry 7217167

Structure parameters

• Formula: C39 H33 Cu N3 O0.5 P2 S3
• Calculated formula: C39 H33 Cu N3 O0.5 P2 S3
• SMILES: [Cu]1(SC2=[N]1C(=S)NC(=S)N2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Coordination variability of CuIin multidonor heterocyclic thioamides: synthesis, crystal structures, luminescent properties and ESI-mass studies of complexes
• Authors of publication: Lobana, Tarlok S.; Sandhu, Amanpreet K.; Sultana, Razia; Castineiras, Alfonso; Butcher, Ray J.; Jasinski, Jerry P.
• Journal of publication: RSC Advances
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 58
• Pages of publication: 30511
• a: 12.864 ± 0.004 Å
• b: 16.167 ± 0.005 Å
• c: 17.506 ± 0.005 Å
• α: 90°
• β: 95.271 ± 0.004°
• γ: 90°
• Cell volume: 3625.4 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No