Information card for entry 1505005

Structure parameters

• Chemical name: imido-di(3,3'-di(2,4,6-triethylphenyl)-1,1'-binaphthyl-2,2'-dioxy-phosphate) mono-hydrate acetonitrile solute
• Formula: C90 H91 N2 O7 P2
• Calculated formula: C90 H91 N2 O7 P2
• SMILES: CCc1cc(CC)cc(c1c1cc2ccccc2c2c1OP(=O)(Oc1c2c2ccccc2cc1c1c(CC)cc(cc1CC)CC)N=P1(O)Oc2c(cc3c(c2c2c(O1)c(cc1c2cccc1)c1c(CC)cc(cc1CC)CC)cccc3)c1c(CC)cc(cc1CC)CC)CC.CC#N.O
• Title of publication: Asymmetric spiroacetalization catalysed by confined Brønsted acids.
• Authors of publication: Čorić, Ilija; List, Benjamin
• Journal of publication: Nature
• Year of publication: 2012
• Journal volume: 483
• Journal issue: 7389
• Pages of publication: 315 - 319
• a: 15.4764 ± 0.0013 Å
• b: 16.426 ± 0.002 Å
• c: 30.614 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7782.5 ± 1.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No