Information card for entry 4504491

Structure parameters

• Formula: C36 H39 Cu N10 O11.5
• Calculated formula: C36 H28 Cu N10 O11.5
• SMILES: [Cu]123([n]4c(ccn4Cc4cccc5cccnc45)c4cccc[n]14)([n]1c(ccn1Cc1cccc4cccnc14)c1cccc[n]21)ON(=[O]3)=O.N(=O)(=O)[O-].O.O.O.O.O
• Title of publication: Syntheses, Structure, and Properties of the Metal Complexes with 3-(2-Pyridyl)pyrazole-Based Ligands: Tuning the Complex Structures by Ligand Modifications
• Authors of publication: Zou, Ru-Qiang; Liu, Chun-Sen; Huang, Zheng; Hu, Tong-Liang; Bu, Xian-He
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 99
• a: 12.395 ± 0.003 Å
• b: 26.267 ± 0.006 Å
• c: 26.362 ± 0.007 Å
• α: 90°
• β: 92.635 ± 0.005°
• γ: 90°
• Cell volume: 8574 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2879
• Residual factor for significantly intense reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.2531
• Weighted residual factors for all reflections included in the refinement: 0.3422
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No