Information card for entry 4332858

Structure parameters

• Common name: Cu(dmp)2-CMCR-2H2O-Benzene
• Formula: C66 H65 Cu N4 O10
• Calculated formula: C66 H65 Cu N4 O10
• SMILES: [Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)C)C)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C.Oc1c2cc(c(O)c1)C(c1c(O)cc(O)c(c1)C(c1c(O)cc(O)c(c1)C(c1c(O)cc(O)c(c1)C2C)C)C)C.c1ccccc1.O.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: 12.8656 ± 0.0007 Å
• b: 14.4896 ± 0.0008 Å
• c: 15.224 ± 0.0008 Å
• α: 89.0384 ± 0.0019°
• β: 83.6729 ± 0.0018°
• γ: 85.5864 ± 0.0018°
• Cell volume: 2812.3 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No