Information card for entry 7036051

Structure parameters

• Formula: C30 H37 Cl5 Cu N3 O
• Calculated formula: C30 H37 Cl5 Cu N3 O
• SMILES: [NH2+](Cc1c(c(c(c(c1C)C[NH2+]c1ccccc1)C)C[NH2+]c1ccccc1)C)c1ccccc1.[Cu](Cl)(Cl)([Cl-])[Cl-].O.[Cl-]
• Title of publication: Insights into the formation of chiral second sphere coordination complexes with aromatic tris amines: combined single crystal X-ray crystallography and molecular modeling analyses.
• Authors of publication: Yu, Hong-Cui; Li, Lei; Gao, Ji; Tong, Jian; Zheng, Wenxu; Cametti, Massimo; Famulari, Antonino; Meille, Stefano Valdo; Guo, Fang; Martí-Rujas, Javier
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15960 - 15965
• a: 8.5878 ± 0.0019 Å
• b: 11.611 ± 0.003 Å
• c: 16.134 ± 0.004 Å
• α: 93.826 ± 0.003°
• β: 92.064 ± 0.003°
• γ: 90.772 ± 0.003°
• Cell volume: 1603.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No