Information card for entry 7217166

Structure parameters

• Formula: C76 H63 Br Cu2 N2 P4 S2
• Calculated formula: C76 H63 Br Cu2 N2 P4 S2
• 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: 17.5439 ± 0.0003 Å
• b: 18.7998 ± 0.0003 Å
• c: 22.7125 ± 0.0004 Å
• α: 67.538 ± 0.002°
• β: 69.421 ± 0.002°
• γ: 80.742 ± 0.001°
• Cell volume: 6477.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1342
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No