Information card for entry 7055811

Structure parameters

• Chemical name: Solvate complex of copper(I) thiocyanate with tris(2-pyridyl)phosphine oxide with chloroform
• Formula: C34 H25 Cl3 Cu3 N9 O2 P2 S3
• Calculated formula: C34 H25 Cl3 Cu3 N9 O2 P2 S3
• SMILES: [Cu](SC#[N][Cu]12[n]3c(P(=O)(c4[n]1cccc4)c1[n]2cccc1)cccc3)(SC#[N][Cu]12[n]3c(P(=O)(c4[n]2cccc4)c2[n]1cccc2)cccc3)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: 11.8672 ± 0.0007 Å
• b: 12.4871 ± 0.0007 Å
• c: 18.232 ± 0.0011 Å
• α: 84.626 ± 0.002°
• β: 89.461 ± 0.002°
• γ: 62.746 ± 0.002°
• Cell volume: 2389.5 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No