Information card for entry 7152348

Structure parameters

• Formula: C31 H36 N2 O6
• Calculated formula: C31 H36 N2 O6
• SMILES: COC(=O)c1cc(cc(C(=O)OC)c1)NC(=O)CNC(=O)C12CC34[C@H]5[C@@H](C2)C2[C@@H](C1)[C@@H]4[C@@H]1C([C@H]5CC(C3)C1)C2
• Title of publication: Nanodiamonds in sugar rings: an experimental and theoretical investigation of cyclodextrin-nanodiamond inclusion complexes.
• Authors of publication: Voskuhl, Jens; Waller, Mark; Bandaru, Sateesh; Tkachenko, Boryslav A.; Fregonese, Carlo; Wibbeling, Birgit; Schreiner, Peter R.; Ravoo, Bart Jan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 23
• Pages of publication: 4524 - 4530
• a: 8.8685 ± 0.0002 Å
• b: 11.1349 ± 0.0002 Å
• c: 14.0791 ± 0.0003 Å
• α: 94.026 ± 0.001°
• β: 96.563 ± 0.001°
• γ: 109.563 ± 0.001°
• Cell volume: 1292.7 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No