Information card for entry 7055807

Structure parameters

• Chemical name: copper(I) thiocyanate complex of tris(2pyridyl)phosphine oxide
• Formula: C17 H14 Cl2 Cu N4 O P S
• Calculated formula: C17 H14 Cl2 Cu N4 O P S
• SMILES: [Cu]12(N=C=S)[n]3c(P(=O)(c4[n]1cccc4)c1[n]2cccc1)cccc3.ClCCl
• Title of publication: Luminescent CuI thiocyanate complexes based on tris(2-pyridyl)phosphine and its oxide: from mono-, di- and trinuclear species to coordination polymers
• Authors of publication: Artem’ev, Alexander V.; Doronina, Evgeniya P.; Rakhmanova, Marianna I.; Sutyrina, Anastasiya O.; Bagryanskaya, Irina Yu.; Tolstoy, Peter M.; Gushchin, Artem L.; Mazur, Anton S.; Gusarova, Nina K.; Trofimov, Boris A.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 10028
• a: 20.506 ± 0.003 Å
• b: 12.2936 ± 0.0017 Å
• c: 16.937 ± 0.002 Å
• α: 90°
• β: 105.973 ± 0.004°
• γ: 90°
• Cell volume: 4104.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No