Information card for entry 7008236

Structure parameters

• Formula: C44 H36 Cu4 I4 N4
• Calculated formula: C44 H36 Cu4 I4 N4
• SMILES: [I]12[Cu]3([I]4[Cu]5([I]3[Cu]1([I]5[Cu]24[n]1ccc(cc1)c1ccccc1)[n]1ccc(cc1)c1ccccc1)[n]1ccc(cc1)c1ccccc1)[n]1ccc(cc1)c1ccccc1
• Title of publication: Rational design and construction of the first tetrahedral net with photoluminescent Cu4I4 cubane cluster as the tetrahedral node.
• Authors of publication: Hu, Sheng; Tong, Ming-Liang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 7
• Pages of publication: 1165 - 1167
• a: 13.8429 ± 0.0011 Å
• b: 14.1182 ± 0.0013 Å
• c: 23.351 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4563.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No