Information card for entry 4022121

Structure parameters

• Formula: C156 H174 Br6 N12 O24
• Calculated formula: C156 H129 Br6 N12 O24
• SMILES: Brc1cc2c(OCCC)c(c1)Cc1c(OCCC)c(cc(c1)C(=O)[O-])Cc1c(OCCC)c(cc(Br)c1)Cc1c(OCCC)c(cc(c1)C(=O)[O-])C2.Brc1cc2c(OCCC)c(c1)Cc1c(OCCC)c(cc(c1)C(=O)[O-])Cc1c(OCCC)c(cc(Br)c1)Cc1c(OCCC)c(cc(c1)C(=O)[O-])C2.Brc1cc2c(OCCC)c(c1)Cc1c(OCCC)c(cc(c1)C(=O)[O-])Cc1c(OCCC)c(cc(Br)c1)Cc1c(OCCC)c(cc(c1)C(=O)[O-])C2.c1(cc(cc(c1)C1=[NH+]CCN1)C1=[NH+]CCN1)C1=[NH+]CCN1.N1C(=[NH+]CC1)c1cc(cc(c1)C1=[NH+]CCN1)C1=[NH+]CCN1
• Title of publication: Triangular Assembly Through Charged Hydrogen Bonds in Polar Solvent
• Authors of publication: Ho Yong Lee; Dohyun Moon; Myoung Soo Lah; Jong-In Hong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9225 - 9228
• a: 34.775 ± 0.001 Å
• b: 34.775 ± 0.001 Å
• c: 31.201 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 32676.3 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2136
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.82657 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No