Information card for entry 7055808

Structure parameters

• Chemical name: copper(I) thiocyanate complex of tris(2pyridyl)phosphine oxide
• Formula: C32 H24 Cu2 N8 O2 P2 S2
• Calculated formula: C32 H24 Cu2 N8 O2 P2 S2
• SMILES: c1cccc2[n]1[Cu]1([n]3c(P2(=O)c2ccccn2)cccc3)SC#[N][Cu]2([n]3ccccc3P(=O)(c3ccccn3)c3[n]2cccc3)SC#[N]1
• 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: 8.3784 ± 0.0008 Å
• b: 9.0242 ± 0.0008 Å
• c: 13.1937 ± 0.0011 Å
• α: 71.147 ± 0.003°
• β: 78.454 ± 0.003°
• γ: 65.128 ± 0.003°
• Cell volume: 854.08 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1003
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.3304
• Weighted residual factors for all reflections included in the refinement: 0.334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No