Information card for entry 7000140

Structure parameters

• Formula: C4 H6 Cu N3
• Calculated formula: C4 H6 Cu N3
• Title of publication: Supramolecular isomerism within three-dimensional 3-connected nets: unusual synthesis and characterization of trimorphic copper(I) 3,5-dimethyl-1,2,4-triazolate.
• Authors of publication: Zhang, Jie-Peng; Lin, Yan-Yong; Huang, Xiao-Chun; Chen, Xiao-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 22
• Pages of publication: 3681 - 3685
• a: 14.0247 ± 0.0005 Å
• b: 14.0247 ± 0.0005 Å
• c: 5.2884 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1040.19 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No