Information card for entry 2108794

Structure parameters

• Formula: C12 H14 Cu N5 O3 S
• Calculated formula: C11.9985 H14 Cu N5 O3 S
• Title of publication: Crystal structure and enantiomeric layer disorder of a copper(I) nitrate π-coordination compound
• Authors of publication: Kowalska, Dorota A.; Kinzhybalo, Vasyl; Slyvka, Yuriy I.; Wołcyrz, Marek
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• a: 7.905 ± 0.002 Å
• b: 12.723 ± 0.003 Å
• c: 14.678 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1476.2 ± 0.7 ų
• Cell temperature: 99.98 ± 0.13 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for significantly intense reflections: 1.76
• Goodness-of-fit parameter for all reflections included in the refinement: 1.64
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes