Information card for entry 8102324

Structure parameters

• Chemical name: Isothiocyanato{2-[1-(2-pyridylmethylimino)ethyl] pyrrolato-<i>κ^3^N,N',N"</i>}copper(II) solvate
• Formula: C14 H16 Cu N4 O S
• Calculated formula: C14 H16 Cu N4 O S
• Title of publication: Crystal structure of isothiocyanato{2-[1-(2-pyridylmethylimino)ethyl] pyrrolato-k3N,N',N''}copper(II) methanol solvate, [Cu(C12H12N3)(NCS)] · CH3OH
• Authors of publication: Rong-Qing Li; Pu-Su Zhao; Yu-Jia Tao; Hong-Yan Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 4
• Pages of publication: 489
• a: 6.8764 ± 0.0008 Å
• b: 10.236 ± 0.001 Å
• c: 12.4868 ± 0.0013 Å
• α: 110.968 ± 0.017°
• β: 93.87 ± 0.02°
• γ: 109.03 ± 0.02°
• Cell volume: 758.8 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No