Information card for entry 7055809

Structure parameters

• Chemical name: copper(I) thiocyanate complex of tris(2pyridyl)phosphine oxide
• Formula: C64 H48 Cu4 N16 O4 P4 S4
• Calculated formula: C64 H48 Cu4 N16 O4 P4 S4
• SMILES: [Cu]12(N=C=S)[n]3c(P(=O)(c4[n]1cccc4)c1[n]2cccc1)cccc3.[Cu]12([n]3ccccc3P(=O)(c3[n]1cccc3)c1[n]2cccc1)N=C=S.[Cu]12(SC#[N][Cu]3(SC#[N]2)[n]2c(P(=O)(c4[n]3cccc4)c3ncccc3)cccc2)[n]2ccccc2P(=O)(c2[n]1cccc2)c1ncccc1
• 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: 25.1513 ± 0.0011 Å
• b: 8.2531 ± 0.0004 Å
• c: 33.3853 ± 0.0015 Å
• α: 90°
• β: 109.333 ± 0.001°
• γ: 90°
• Cell volume: 6539.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No