Information card for entry 7052917

Structure parameters

• Chemical name: Isothiocyanato-(2,9-dimetyl-1,10-phenanthroline-N,N') -(tris(morpholinomethyl)phosphine-P)-copper(i)
• Formula: C30 H42 Cu N6 O3 P S
• Calculated formula: C30 H42 Cu N6 O3 P S
• SMILES: [Cu]1([P](CN2CCOCC2)(CN2CCOCC2)CN2CCOCC2)(N=C=S)[n]2c(C)ccc3c2c2[n]1c(C)ccc2cc3
• Title of publication: Solid state luminescence of copper(i) (pseudo)halide complexes with neocuproine and aminomethylphosphanes derived from morpholine and thiomorpholine
• Authors of publication: Starosta, Radosław; Komarnicka, Urszula K.; Puchalska, Małgorzata; Barys, Maciej
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 8
• Pages of publication: 1673
• a: 8.067 ± 0.001 Å
• b: 13.205 ± 0.001 Å
• c: 16.127 ± 0.002 Å
• α: 86.1 ± 0.02°
• β: 76.29 ± 0.01°
• γ: 77.52 ± 0.01°
• Cell volume: 1629.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1108
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No