Information card for entry 1514894

Structure parameters

• Formula: C76 H68 N2 O2
• Calculated formula: C76 H68 N2 O2
• SMILES: [O-]C(=O)c1n(cc[n+]1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.C1CCCCC1
• Title of publication: Polymerization of cyclic esters using N-heterocyclic carbene carboxylate catalysts
• Authors of publication: Brulé, Emilie; Guérineau, Vincent; Vermaut, Philippe; Prima, Frédéric; Balogh, Janos; Maron, Laurent; Slawin, Alexandra M. Z.; Nolan, Steven P.; Thomas, Christophe M.
• Journal of publication: Polymer Chemistry
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 2414
• a: 18.951 ± 0.004 Å
• b: 14.595 ± 0.003 Å
• c: 20.257 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5603 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.3161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.319
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No