Information card for entry 7117078

Structure parameters

• Formula: C21 H45 Cu2.99 I6 N3
• Calculated formula: C21 H45 Cu2.99 I6 N3
• Title of publication: An organic-ligand-free thermochromic luminescent cuprous iodide trinuclear cluster: evidence for cluster centered emission and configuration distortion with temperature
• Authors of publication: Shi-Li Li; Fu-Qiang Zhang; Xian-Ming Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8062
• a: 8.6034 ± 0.0003 Å
• b: 13.5945 ± 0.0006 Å
• c: 31.256 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3655.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No