Information card for entry 7051831

Structure parameters

• Formula: C65 H57 Cl9 F6 N9 O8 P
• Calculated formula: C60 H46 F6 N9 O6 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[NH4+].O(c1c2c(c(OC)c3nc4c(nc13)c1c3c4cccc3ccc1)CN1C3(N(C2)C(=O)N2C3(N(C1=O)Cc1c(OC)c3nc4c(nc3c(OC)c1C2)c1c2c4cccc2ccc1)c1ccccc1)c1ccccc1)C
• Title of publication: Modulation and binding properties of extended glycoluril molecular clips
• Authors of publication: Polavarapu, Prasad; Melander, Helena; Langer, Vratislav; Gogoll, Adolf; Grennberg, Helena
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 4
• Pages of publication: 643
• a: 13.8819 ± 0.0008 Å
• b: 15.8365 ± 0.0009 Å
• c: 16.0976 ± 0.0009 Å
• α: 95.4 ± 0.001°
• β: 97.683 ± 0.001°
• γ: 91.18 ± 0.001°
• Cell volume: 3489.6 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No