Information card for entry 7226209

Structure parameters

• Common name: C2P
• Formula: C12 H9 Cu N4 O2 S
• Calculated formula: C12 H9 Cu N4 O2 S
• Title of publication: Investigation of structure-directing interactions within copper(i)thiocyanate complexes through X-ray analyses and non-covalent interaction (NCI) theoretical approach
• Authors of publication: Gholivand, Khodayar; Farshadfar, Kaveh; Roe, S. Mark; Hosseini, Mahdieh; Gholami, Akram
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 37
• Pages of publication: 7104
• a: 15.7005 ± 0.0007 Å
• b: 8.0099 ± 0.0004 Å
• c: 10.3633 ± 0.0005 Å
• α: 90°
• β: 94.374 ± 0.004°
• γ: 90°
• Cell volume: 1299.49 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No