Information card for entry 4311528

Structure parameters

• Formula: C18 H20 Cl Cu N9 O4
• Calculated formula: C18 H20 Cl Cu N9 O4
• SMILES: [Cu]123([N](Cc4cccc(N)[n]14)(Cc1[n]2c(N)ccc1)Cc1[n]3cccc1)N=N#N.Cl(=O)(=O)(=O)[O-]
• Title of publication: Steric and Hydrogen-Bonding Effects on the Stability of Copper Complexes with Small Molecules
• Authors of publication: Akira Wada; Yasutaka Honda; Syuhei Yamaguchi; Shigenori Nagatomo; Teizo Kitagawa; Koichiro Jitsukawa; Hideki Masuda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5725 - 5735
• a: 13.175 ± 0.002 Å
• b: 14.053 ± 0.003 Å
• c: 13.558 ± 0.002 Å
• α: 90°
• β: 115.107 ± 0.001°
• γ: 90°
• Cell volume: 2273.1 ± 0.7 ų
• Cell temperature: 273.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No