Information card for entry 2241984

Structure parameters

• Chemical name: Chlorido[1-(4-nitrophenyl)thiourea-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I)
• Formula: C43 H37 Cl Cu N3 O2 P2 S
• Calculated formula: C43 H37 Cl Cu N3 O2 P2 S
• SMILES: [Cu]([S]=C(N)Nc1ccc(N(=O)=O)cc1)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of chlorido[1-(4-nitrophenyl)thiourea-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I)
• Authors of publication: Nimthong-Roldán, Arunpatcha; Promsuwhan, Nichakan; Puetpaiboon, Walailak; Wattanakanjana, Yupa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 41 - 44
• a: 11.6986 ± 0.0001 Å
• b: 28.7847 ± 0.0004 Å
• c: 11.8471 ± 0.0001 Å
• α: 90°
• β: 106.339 ± 0.0009°
• γ: 90°
• Cell volume: 3828.28 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes