Information card for entry 4132129

Structure parameters

• Common name: 4,6-diClres, 2-pyr-4-ppyr
• Chemical name: 4,6-dichlororesorcinol, trans-1-(2-pyridyl)-2-(4-(4-phenyl)pyridyl)ethylene)
• Formula: C54 H40 Cl6 N4 O6
• Calculated formula: C54 H40 Cl6 N4 O6
• SMILES: Clc1cc(Cl)c(O)cc1O.Clc1cc(Cl)c(O)cc1O.Clc1cc(Cl)c(O)cc1O.n1ccc(cc1)c1ccc(cc1)/C=C/c1ncccc1.n1ccc(cc1)c1ccc(cc1)/C=C/c1ncccc1
• Title of publication: Putting Cocrystal Stoichiometry to Work: A Reactive Hydrogen-Bonded "Superassembly" Enables Nanoscale Enlargement of a Metal-Organic Rhomboid via a Solid-State Photocycloaddition.
• Authors of publication: Chu, Qianli; Duncan, Andrew J. E.; Papaefstathiou, Giannis S.; Hamilton, Tamara D.; Atkinson, Manza B. J.; Mariappan, S. V. Santhana; MacGillivray, Leonard R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 14
• Pages of publication: 4940 - 4944
• a: 11.06 ± 0.002 Å
• b: 11.18 ± 0.002 Å
• c: 21.621 ± 0.004 Å
• α: 85.64 ± 0.03°
• β: 80.41 ± 0.03°
• γ: 65.33 ± 0.03°
• Cell volume: 2395.4 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No