Information card for entry 4332862

Structure parameters

• Common name: Cu(dmp)2-2THPE-H2O
• Formula: C68 H61 Cu N4 O7
• Calculated formula: C68 H61 Cu N4 O7
• SMILES: [Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)C)C)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C.Oc1ccc(cc1)C(c1ccc(O)cc1)(c1ccc(O)cc1)C.Oc1ccc(cc1)C(c1ccc([O-])cc1)(c1ccc(O)cc1)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: 11.9183 ± 0.0003 Å
• b: 20.7788 ± 0.0006 Å
• c: 23.9213 ± 0.0006 Å
• α: 90°
• β: 111.663 ± 0.001°
• γ: 90°
• Cell volume: 5505.7 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No