Information card for entry 4332957

Structure parameters

• Formula: C106 H192 Cu4 N4 O12
• Calculated formula: C104 H186 Cu4 N4 O11
• SMILES: [Cu]1234[O](c5c(C=[N]2CCCCCCCCCCCCCCCCCC)cc(cc5C=[N]2CCCCCCCCCCCCCCCCCC)C(C)(C)C)[Cu]256[O]21[Cu]1([O](c7c(C=[N]1CCCCCCCCCCCCCCCCCC)cc(cc7C=[N]1CCCCCCCCCCCCCCCCCC)C(C)(C)C)[Cu]12([O]=C(O4)C)OC(=[O]3)C)([O]=C(O5)C)OC(=[O]6)C
• Title of publication: Thermotropic Mesomorphism of Soft Materials Bearing Carboxylate-Supported μ4-Oxo Tetracupric Clusters
• Authors of publication: Shakya, Rajendra; Keyes, Paul H.; Heeg, Mary Jane; Moussawel, Azzam; Heiney, Paul A.; Verani, Claudio N.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 7587 - 7589
• a: 13.7016 ± 0.0005 Å
• b: 16.5293 ± 0.0005 Å
• c: 24.8523 ± 0.001 Å
• α: 89.805 ± 0.002°
• β: 86.047 ± 0.002°
• γ: 84.39 ± 0.002°
• Cell volume: 5588.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1017
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No