Information card for entry 4343311

Structure parameters

• Formula: C34 H28 Cu4 I4 N2 P2
• Calculated formula: C34 H28 Cu4 I4 N2 P2
• SMILES: [Cu]12345[Cu]67([Cu]89([Cu]1([I]2)([I]478)[n]1c([P]9(c2ccccc2)c2ccccc2)cccc1)([I]3)[I]6)[n]1c([P]5(c2ccccc2)c2ccccc2)cccc1
• 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: 16.609 ± 0.0007 Å
• b: 13.7822 ± 0.0006 Å
• c: 16.3524 ± 0.0007 Å
• α: 90°
• β: 99.8182 ± 0.0008°
• γ: 90°
• Cell volume: 3688.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0975
• 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