Information card for entry 7217168

Structure parameters

• Formula: C111 H92 Br2 Cu3 N3 P6 S3
• Calculated formula: C111 H92 Br2 Cu3 N3 P6 S3
• 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: 12.8825 ± 0.0005 Å
• b: 13.2054 ± 0.0005 Å
• c: 33.4043 ± 0.0011 Å
• α: 93.223 ± 0.003°
• β: 96.511 ± 0.003°
• γ: 119.084 ± 0.004°
• Cell volume: 4893.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No