Information card for entry 7152201

Structure parameters

• Formula: C22 H17 F3 N2 O5 S
• Calculated formula: C22 H17 F3 N2 O5 S
• SMILES: c1n2[C@H]3c4ccccc4C[C@H]3Oc2c2O[C@@H]3Cc4ccccc4[C@@H]3[n+]12.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: The design and synthesis of novel IBiox N-heterocyclic carbene ligands derived from substituted amino-indanols.
• Authors of publication: Levy, Jean-Noël; Latham, Christopher M.; Roisin, Loïc; Kandziora, Nadine; Di Fruscia, Paolo; White, Andrew J. P.; Woodward, Simon; Fuchter, Matthew J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 512 - 515
• a: 10.02411 ± 0.00005 Å
• b: 10.34453 ± 0.00006 Å
• c: 20.23764 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2098.54 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0283
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No