Information card for entry 7013668

Structure parameters

• Formula: C74 H92 N8 O4 P4
• Calculated formula: C74 H92 N8 O4 P4
• SMILES: C1N2CP(CN(CP1Cc1ccccc1)c1ccc(Cc3ccc(N4CP(CN(CP(C4)Cc4ccccc4)c4ccc(Cc5ccc2cc5)cc4)Cc2ccccc2)cc3)cc1)Cc1ccccc1.CN(C)C=O.CN(C=O)C.CN(C)C=O.CN(C=O)C
• Title of publication: Self-assembly of novel macrocyclic aminomethylphosphines with hydrophobic intramolecular cavities.
• Authors of publication: Balueva, Anna S.; Kuznetsov, Roman M.; Ignat'eva, Svetlana N.; Karasik, Andrey A.; Gubaidullin, Aidar T.; Litvinov, Igor A.; Sinyashin, Oleg G.; Lönnecke, Peter; Hey-Hawkins, Evamarie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 3
• Pages of publication: 442 - 447
• a: 10.045 ± 0.001 Å
• b: 22.78 ± 0.02 Å
• c: 15.661 ± 0.003 Å
• α: 90°
• β: 96.5 ± 0.01°
• γ: 90°
• Cell volume: 3561 ± 3 ų
• Cell temperature: 294 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.089
• Goodness-of-fit parameter for significantly intense reflections: 1.803
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No