Information card for entry 7107218

Structure parameters

• Formula: C53 H69 N2 O5 V
• Calculated formula: C53 H69 N2 O5 V
• SMILES: [V]123([O](c4c5Cc6c(O1)c(Cc1c(O2)c(Cc2c(O3)c(Cc4cc(c5)C(C)(C)C)cc(c2)C(C)(C)C)cc(c1)C(C)(C)C)cc(c6)C(C)(C)C)CCCCC)=O.N#CC.N#CC
• Title of publication: Cellular uptake of a fluorescent vanadyl sulfonylcalix[4]arene
• Authors of publication: Carl Redshaw; Mark R. J. Elsegood; Joseph A. Wright; Hugo Baillie-Johnson; Takehiko Yamato; Stephen De Giovanni; Anja Mueller
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1129
• a: 12.5308 ± 0.0005 Å
• b: 13.2108 ± 0.0007 Å
• c: 17.1002 ± 0.0007 Å
• α: 72.63 ± 0.004°
• β: 74.402 ± 0.003°
• γ: 65.923 ± 0.004°
• Cell volume: 2431.3 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No