Information card for entry 1560147

Structure parameters

• Chemical name: tetraethyl naphthalene-1,4,5,8-tetracarboxylate
• Formula: C22 H24 O8
• Calculated formula: C22 H24 O8
• SMILES: c1(ccc(c2c(ccc(c12)C(=O)OCC)C(=O)OCC)C(=O)OCC)C(=O)OCC
• Title of publication: Organic room-temperature phosphorescence from halogen-bonded organic frameworks: hidden electronic effects in rigidified chromophores.
• Authors of publication: Zhou, Jiawang; Stojanović, Ljiljana; Berezin, Andrey A.; Battisti, Tommaso; Gill, Abigail; Kariuki, Benson M.; Bonifazi, Davide; Crespo-Otero, Rachel; Wasielewski, Michael R.; Wu, Yi-Lin
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 767 - 773
• a: 8.5666 ± 0.0007 Å
• b: 14.3257 ± 0.0007 Å
• c: 9.2306 ± 0.0008 Å
• α: 90°
• β: 112.196 ± 0.01°
• γ: 90°
• Cell volume: 1048.86 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.2365
• Weighted residual factors for all reflections included in the refinement: 0.2609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No