Information card for entry 7044079

Structure parameters

• Chemical name: [(dicopper,diiodo(K2-P,P))(1,8-di(iso-pentyl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane)]
• Formula: C42 H58 Cu2 I2 N2 P4
• Calculated formula: C42 H58 Cu2 I2 N2 P4
• SMILES: C1N(C[P@]2(CC[P@](c3ccccc3)([Cu]2I)CN(C[P@@]2(CC[P@@]1(c1ccccc1)[Cu]2I)c1ccccc1)C(CC)CC)c1ccccc1)C(CC)CC
• Title of publication: Covalent self-assembly of the specific RSSR isomer of 14-membered tetrakisphosphine
• Authors of publication: Wittmann, T. I.; Musina, E. I.; Krivolapov, D. B.; Litvinov, I. A.; Kondrashova, S. A.; Latypov, Sh. K.; Karasik, A. A.; Sinyashin, O. G.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.678 ± 0.002 Å
• b: 10.8332 ± 0.0017 Å
• c: 17.285 ± 0.003 Å
• α: 90°
• β: 100.697 ± 0.002°
• γ: 90°
• Cell volume: 2332.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No