Information card for entry 7055810

Structure parameters

• Chemical name: Complex of copper(II) thiocyanate with tris(2-pyridyl)phosphine oxide
• Formula: C18 H13 Cl3 Cu N5 O P S2
• Calculated formula: C18 H13 Cl3 Cu N5 O P S2
• SMILES: [Cu]12([n]3c(P(=O)(c4[n]1cccc4)c1cccc[n]21)cccc3)(N=C=S)N=C=S.ClC(Cl)Cl
• 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: 11.9247 ± 0.0006 Å
• b: 10.7519 ± 0.0004 Å
• c: 18.7122 ± 0.0007 Å
• α: 90°
• β: 97.86 ± 0.002°
• γ: 90°
• Cell volume: 2376.61 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No