Information card for entry 4348052

Structure parameters

• Formula: C84 H84 Cu4 I4 P4
• Calculated formula: C84 H84 Cu4 I4 P4
• SMILES: c1(cc(ccc1)C)[P](c1cc(ccc1)C)(c1cc(ccc1)C)[Cu]12[I]3[Cu]4([I]2[Cu]2([I]1[Cu]3([I]42)[P](c1cc(ccc1)C)(c1cc(ccc1)C)c1cc(ccc1)C)[P](c1cc(ccc1)C)(c1cc(ccc1)C)c1cc(ccc1)C)[P](c1cc(ccc1)C)(c1cc(ccc1)C)c1cc(ccc1)C
• Title of publication: Simultaneous Luminescent Thermochromism, Vapochromism, Solvatochromism, and Mechanochromism in a C3-Symmetric Cubane [Cu4I4P4] Cluster without Cu-Cu Interaction.
• Authors of publication: Yang, Kai; Li, Shi-Li; Zhang, Fu-Qiang; Zhang, Xian-Ming
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 15
• Pages of publication: 7323 - 7325
• a: 31.9068 ± 0.0005 Å
• b: 31.9068 ± 0.0005 Å
• c: 31.9068 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 32482.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No