Information card for entry 7113684

Structure parameters

• Formula: C76 H86 Cl2 Cu2 N8 O4
• Calculated formula: C76 H86 Cl2 Cu2 N8 O4
• SMILES: [Cl-].[Cl-].[Cu]123[n]4c(CO)cccc4C=[N]1c1c(cc(cc1CC)Cc1cc(c(c(c1)CC)[N]1[Cu]4([n]5c(C=1)cccc5CO)[N](c1c(cc(Cc5cc(c([N]3=Cc3[n]2c(CO)ccc3)c(c5)CC)CC)cc1CC)CC)=Cc1[n]4c(ccc1)CO)CC)CC.c1ccccc1
• Title of publication: Aggregation of metallo-supramolecular architectures by metallo-assembled hydrogen bonding sites
• Authors of publication: Lavalette, Arnaud; Tuna, Floriana; Clarkson, Guy; Alcock, Nathaniel W.; Hannon, Michael J.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 21
• Pages of publication: 2666 - 2667
• a: 15.355 ± 0.005 Å
• b: 16.454 ± 0.005 Å
• c: 16.555 ± 0.005 Å
• α: 115.86 ± 0.007°
• β: 95.746 ± 0.009°
• γ: 110.08 ± 0.007°
• Cell volume: 3377 ± 1.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2953
• Residual factor for significantly intense reflections: 0.1391
• Weighted residual factors for significantly intense reflections: 0.3213
• Weighted residual factors for all reflections included in the refinement: 0.4035
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104876
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No