Information card for entry 7031506

Structure parameters

• Chemical name: (RSSR)-1,11-dibenzyl-3,9,13,19-tetramesityl-1,11-diaza-3,9,13,19-tetraphosphacycloeicosane
• Formula: C64 H86 N2 P4
• Calculated formula: C64 H86 N2 P4
• SMILES: C1N(Cc2ccccc2)CP(CCCCCP(CN(CP(CCCCCP1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)Cc1ccccc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Alternating stereoselective self-assembly of SSSS/RRRR or RSSR isomers of tetrakisphosphines in the row of 14-, 16-, 18- and 20-membered macrocycles.
• Authors of publication: Naumov, Roman N.; Musina, Elvira I.; Kanunnikov, Kirill B.; Fesenko, Tatiana I.; Krivolapov, Dmitry B.; Litvinov, Igor A.; Lönnecke, Peter; Hey-Hawkins, Evamarie; Karasik, Andrey A.; Sinyashin, Oleg G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 33
• Pages of publication: 12784 - 12789
• a: 8.978 ± 0.007 Å
• b: 11.999 ± 0.009 Å
• c: 15.378 ± 0.011 Å
• α: 77.012 ± 0.008°
• β: 86.156 ± 0.009°
• γ: 70.547 ± 0.008°
• Cell volume: 1522 ± 2 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: 0.137
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2112
• Weighted residual factors for all reflections included in the refinement: 0.2573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No