Information card for entry 7217162

Structure parameters

• Formula: C42 H37 Cu N4 O P2 S
• Calculated formula: C42 H37 Cu N4 O P2 S
• SMILES: [Cu]1(Sc2ncnc3[nH]c[n]1c23)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.OC
• 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: 9.0783 ± 0.0002 Å
• b: 25.2036 ± 0.0006 Å
• c: 16.9815 ± 0.0005 Å
• α: 90°
• β: 102.171 ± 0.003°
• γ: 90°
• Cell volume: 3798.13 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No