Information card for entry 7028430

Structure parameters

• Formula: C42 H38 Cu I N5 P
• Calculated formula: C42 H38 Cu I N5 P
• SMILES: I[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(n3[n]1c(cc3c1ccccc1)c1ccccc1)cc(nc2)N1CCCCC1
• Title of publication: Halide impact on emission of mononuclear copper(i) complexes with pyrazolylpyrimidine and triphenylphosphine.
• Authors of publication: Vinogradova, Katerina A.; Plyusnin, Victor F.; Kupryakov, Arkady S.; Rakhmanova, Marianna I.; Pervukhina, Natalia V.; Naumov, Dmitrii Yu; Sheludyakova, Lilia A.; Nikolaenkova, Elena B.; Krivopalov, Viktor P.; Bushuev, Mark B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 7
• Pages of publication: 2953 - 2960
• a: 10.5244 ± 0.0003 Å
• b: 17.7367 ± 0.0007 Å
• c: 20.6698 ± 0.0009 Å
• α: 90°
• β: 104.19 ± 0.001°
• γ: 90°
• Cell volume: 3740.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No