Information card for entry 2229312

Structure parameters

• Chemical name: Acetonitrile{3-[bis(2-pyridylmethyl-κ<i>N</i>)amino-κ<i>N</i>]propanol- κ<i>O</i>}(perchlorato-κ<i>O</i>)copper(II) perchlorate
• Formula: C17 H22 Cl2 Cu N4 O9
• Calculated formula: C17 H22 Cl2 Cu N4 O9
• SMILES: [Cu]123([n]4ccccc4C[N]1(Cc1[n]2cccc1)CCC[OH]3)([N]#CC)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Acetonitrile{3-[bis(2-pyridylmethyl-κ<i>N</i>)amino-κ<i>N</i>]propanol-κ<i>O</i>}(perchlorato-κ<i>O</i>)copper(II) perchlorate
• Authors of publication: Shin, Jong Won; Rowthu, Sankara Rao; Cho, Hyun Jung; Min, Kil Sik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m143 - m144
• a: 18.8394 ± 0.0016 Å
• b: 10.6049 ± 0.0009 Å
• c: 23.171 ± 0.002 Å
• α: 90°
• β: 102.998 ± 0.002°
• γ: 90°
• Cell volume: 4510.7 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.122
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes