Information card for entry 4343309

Structure parameters

• Formula: C36 H30 Br4 Cl6 Cu4 N2 P2
• Calculated formula: C36 H30 Br4 Cl6 Cu4 N2 P2
• SMILES: [Cu]1234[Cu]567([Cu]89([Cu]1([Br]2)([Br]35)([Br]78)[n]1c([P]9(c2ccccc2)c2ccccc2)cccc1)[Br]6)[n]1c([P]4(c2ccccc2)c2ccccc2)cccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Subtle Modulation of Cu4X4L2 Phosphine Cluster Cores Leads to Changes in Luminescence.
• Authors of publication: Chen, Kelly; Shearer, Jason; Catalano, Vincent J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 6245 - 6256
• a: 9.964 ± 0.0008 Å
• b: 14.5901 ± 0.0012 Å
• c: 15.9328 ± 0.0013 Å
• α: 79.2801 ± 0.0014°
• β: 85.9414 ± 0.0014°
• γ: 72.0265 ± 0.0013°
• Cell volume: 2164.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.45 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: 0.0629
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No