Information card for entry 2236751

Structure parameters

• Chemical name: Iodido[1-(propan-2-ylidene)thiosemicarbazide- κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I)
• Formula: C40 H39 Cu I N3 P2 S
• Calculated formula: C40 H39 Cu I N3 P2 S
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([S]=C(N)NN=C(C)C)I
• Title of publication: Iodido[1-(propan-2-ylidene)thiosemicarbazide-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I)
• Authors of publication: Wattanakanjana, Yupa; Pakawatchai, Chaveng; Saithong, Saowanit; Piboonphon, Prapaporn; Nimthong, Ruthairat
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m1417 - m1418
• a: 10.8832 ± 0.0006 Å
• b: 12.5712 ± 0.0007 Å
• c: 16.0206 ± 0.0008 Å
• α: 98.867 ± 0.001°
• β: 100.517 ± 0.001°
• γ: 114.056 ± 0.001°
• Cell volume: 1903.04 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0456
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes