Information card for entry 4332861

Structure parameters

• Common name: Cu(dmp)2-THIB
• Formula: C57 H51 Cu N4 O3
• Calculated formula: C57 H51 Cu N4 O3
• SMILES: [Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)C)C)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C.c1(ccc(cc1)C(c1ccc(cc1)O)(c1ccc(cc1)C(C)(C)c1ccc(cc1)O)C)[O-]
• Title of publication: Effect of the Environment on Molecular Properties: Synthesis, Structure, and Photoluminescence of Cu(I) Bis(2,9-dimethyl-1,10-phenanthroline) Nanoclusters in Eight Different Supramolecular Frameworks
• Authors of publication: Zheng, Shao-Liang; Gembicky, Milan; Messerschmidt, Marc; Dominiak, Paulina M.; Coppens, Philip
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9281 - 9289
• a: 9.8265 ± 0.0004 Å
• b: 33.1326 ± 0.0014 Å
• c: 14.1804 ± 0.0006 Å
• α: 90°
• β: 103.592 ± 0.0012°
• γ: 90°
• Cell volume: 4487.5 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No