Information card for entry 7044078

Structure parameters

• Chemical name: 1,8-di(iso-pentyl)-3,6,10,13-tetraphenyl-1,8-diaza-3,6,10,13-tetraphosphacyclotetradecane
• Formula: C42 H58 N2 P4
• Calculated formula: C42 H58 N2 P4
• SMILES: C1N(CP(CCP(c2ccccc2)CN(CP(CCP1c1ccccc1)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: 5.623 ± 0.005 Å
• b: 13.319 ± 0.011 Å
• c: 14.842 ± 0.013 Å
• α: 112.941 ± 0.01°
• β: 95.282 ± 0.011°
• γ: 96.975 ± 0.011°
• Cell volume: 1004.2 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No