Information card for entry 7152202

Structure parameters

• Formula: C32.33 H42.33 I N2 O2
• Calculated formula: C23 H21 I N2 O2
• SMILES: c1n2[C@@H]3c4c(cccc4C[C@@H]3Oc2c2O[C@H]3Cc4cccc(c4[C@H]3[n+]12)C)C.[I-]
• 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: 21.382 ± 0.002 Å
• b: 21.382 ± 0.002 Å
• c: 10.7536 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4257.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.16
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2924
• Weighted residual factors for all reflections included in the refinement: 0.3676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No