Information card for entry 7013667

Structure parameters

• Formula: C72 H88 N8 O4 P4 S2
• Calculated formula: C78 H74 N8 O4 P4 S2
• SMILES: S1c2ccc(N3CP(CN(CP(C3)Cc3ccccc3)c3ccc(Sc4ccc(N5CP(CN(CP(C5)Cc5ccccc5)c5ccc1cc5)Cc1ccccc1)cc4)cc3)Cc1ccccc1)cc2.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O
• 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: 9.983 ± 0.001 Å
• b: 22.972 ± 0.004 Å
• c: 15.777 ± 0.002 Å
• α: 90°
• β: 96.94 ± 0.01°
• γ: 90°
• Cell volume: 3591.6 ± 0.9 ų
• Cell temperature: 294 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 significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.062
• Goodness-of-fit parameter for significantly intense reflections: 1.688
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No