Information card for entry 7150691

Structure parameters

• Formula: C66 H52 Cl13 N2 O6 P
• Calculated formula: C66 H52 Cl13 N2 O6 P
• SMILES: [P]123(Oc4c(O3)c(Cl)c(Cl)c(Cl)c4Cl)(Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2.ClC1=C(C=CC2=[N+](c3c(C2(C)C)cccc3)Cc2ccccc2)CC(C(C)(C)C)CC\1=C/C=C1/N(c2c(C1(C)C)cccc2)Cc1ccccc1
• Title of publication: Diastereoselective supramolecular ion-pairing between the TRISPHAT anion and pro-chiral heptamethine cyanine dyes
• Authors of publication: Bouit, Pierre-Antoine; Aronica, Christophe; Guy, Laure; Martinez, Alexandre; Andraud, Chantal; Maury, Olivier
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 15
• Pages of publication: 3086
• a: 13.673 ± 0.005 Å
• b: 14.213 ± 0.005 Å
• c: 20.031 ± 0.005 Å
• α: 73.329 ± 0.005°
• β: 89.059 ± 0.005°
• γ: 62.217 ± 0.005°
• Cell volume: 3267.5 ± 1.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1199
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections: 0.1334
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No