Information card for entry 7052773

Structure parameters

• Formula: C87 H91 Cl2 Cu2 N7 O12 P4
• Calculated formula: C87 H91 Cl2 Cu2 N7 O12 P4
• SMILES: [Cu]12[P](CNc3c4c(ccc3)c(NC[P]([Cu]([P](CNc3c5c(ccc3)c(NC[P]1(c1ccccc1)c1ccccc1)ccc5)(c1ccccc1)c1ccccc1)[n]1cc[n]2cc1)(c1ccccc1)c1ccccc1)ccc4)(c1ccccc1)c1ccccc1.O=C(C)C.O=C(C)C.O=C(C)C.N#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Synthesis, structures and characterization of a series of Cu(i)-diimine complexes with labile N,N′-bis((diphenylphosphino)methyl)naphthalene-1,5-diamine: diverse structures directed by π–π stacking interactions
• Authors of publication: Ni, Qing-Ling; Jiang, Xuan-Feng; Gui, Liu-Cheng; Wang, Xiu-Jian; Yang, Kun-Guo; Bi, Xian-Shu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 2471
• a: 10.913 ± 0.001 Å
• b: 17.535 ± 0.001 Å
• c: 22.068 ± 0.001 Å
• α: 86.442 ± 0.001°
• β: 84.066 ± 0.001°
• γ: 77.951 ± 0.001°
• Cell volume: 4104.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1547
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2211
• Weighted residual factors for all reflections included in the refinement: 0.3121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No