Information card for entry 7030447

Structure parameters

• Formula: C42.25 H36.75 Cl Cu N2 O1.13 P2 S
• Calculated formula: C42 H36 Cl Cu N2 O P2 S
• SMILES: [Cu]1(Cl)([S]=c2nc(cc([nH]2)C)C)[P](c2ccccc2)(c2ccccc2)c2c(Oc3c([P]1(c1ccccc1)c1ccccc1)cccc3)cccc2
• Title of publication: Structural and electronic properties of luminescent copper(I) halide complexes of bis[2-(diphenylphosphano)phenyl] ether (DPEphos). Crystal structure of [CuCl(DPEphos)(dmpymtH].
• Authors of publication: Aslanidis, P.; Cox, P. J.; Tsipis, A. C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 42
• Pages of publication: 10238 - 10248
• a: 15.3542 ± 0.0002 Å
• b: 16.8655 ± 0.0004 Å
• c: 14.7534 ± 0.0003 Å
• α: 90°
• β: 100.389 ± 0.0012°
• γ: 90°
• Cell volume: 3757.85 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No