Information card for entry 1551735

Structure parameters

• Formula: C18 H24 Cl Cu N5 O4 S
• Calculated formula: C18 H24 Cl Cu N5 O4 S
• SMILES: [Cu]123([N](CCC[N]1(Cc1[n]2cccc1)C)(Cc1[n]3cccc1)C)N=C=S.Cl(=O)(=O)(=O)[O-]
• Title of publication: Crystal Structure of Isothiocyanato-N,N′-dimethyl-N,N′-bis(pyridine-2-ylmethyl)propane-1,3-diaminecopper(II) Perchlorate
• Authors of publication: YOKOYAMA, Takashi; YOSHISE, Masakazu; HASE, Shintaroh; KAWATE, Ayumi; AKASHI, Haruo; ZENKI, Michio
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2011
• Journal volume: 27
• Pages of publication: 51
• a: 9.257 ± 0.003 Å
• b: 9.883 ± 0.004 Å
• c: 11.806 ± 0.005 Å
• α: 89.638 ± 0.012°
• β: 81.053 ± 0.01°
• γ: 88.841 ± 0.012°
• Cell volume: 1066.7 ± 0.7 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No