Information card for entry 2234829

Structure parameters

• Chemical name: Aqua[1-(1,10-phenanthrolin-2-yl-κ^2^<i>N</i>,<i>N</i>')-1<i>H</i>-pyrazol-3- amine-κ<i>N</i>^2^](sulfato-κ<i>O</i>)copper(II) methanol monosolvate dihydrate
• Formula: C16 H21 Cu N5 O8 S
• Calculated formula: C16 H21 Cu N5 O8 S
• SMILES: c1ccc2c3c4c(cc2)ccc2[n]4[Cu]([n]13)([n]1c(ccn21)N)(OS(=O)(=O)[O-])[OH2].CO.O.O
• Title of publication: Aqua[1-(1,10-phenanthrolin-2-yl-κ^2^<i>N</i>,<i>N</i>')-1<i>H</i>-pyrazol-3-amine-κ<i>N</i>^2^](sulfato-κ<i>O</i>)copper(II) methanol monosolvate dihydrate
• Authors of publication: Yuan, Liang; Lian, Liu Shu; Hui, Chi Yan; Xia, Zhao Yan; Min, Shi Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m558 - m559
• a: 8.019 ± 0.0013 Å
• b: 18.489 ± 0.003 Å
• c: 14.086 ± 0.002 Å
• α: 90°
• β: 104.551 ± 0.002°
• γ: 90°
• Cell volume: 2021.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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 all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes