Information card for entry 4106688

Structure parameters

• Formula: C40 H88 N4 O19 V6
• Calculated formula: C40 H88 N4 O19 V6
• SMILES: C12(C[O]3[V]456([O](C1)[V]178(=O)[O](C2)[V]293(=O)[O]3%1058[V]5(=O)([O]8CC%11(C[O]([V]38(O7)(O9)=O)[V]%10(O1)(O4)([O]5C%11)=O)N)(O2)O6)=O)N.C(CCC)[N+](CCCC)(CCCC)CCCC.C([N+](CCCC)(CCCC)CCCC)CCC
• Title of publication: Inorganic-Organic Hybrid Vesicles with Counterion- and pH-Controlled Fluorescent Properties
• Authors of publication: Dong Li; Jie Song; Panchao Yin; Silas Simotwo; Andrew J. Bassler; YuYu Aung; James E. Roberts; Kenneth I. Hardcastle; Craig L. Hill; Tianbo Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14010 - 14016
• a: 20.8395 ± 0.0007 Å
• b: 23.0194 ± 0.0007 Å
• c: 24.8572 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11924.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No