Information card for entry 7226207

Structure parameters

• Common name: C1N
• Formula: C30 H24 Cu N4 O P S2
• Calculated formula: C30 H24 Cu N4 O P S2
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(N=C=S)[n]2ccccc2C=[N]1NC(=O)c1sccc1
• 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: 9.8334 ± 0.0005 Å
• b: 10.2673 ± 0.0006 Å
• c: 15.0986 ± 0.0009 Å
• α: 87.742 ± 0.005°
• β: 89.51 ± 0.004°
• γ: 66.545 ± 0.005°
• Cell volume: 1397.31 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No