Information card for entry 4132128

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: C42 H32 Cl2 N4 O2
• Calculated formula: C42 H32 Cl2 N4 O2
• SMILES: Clc1c(O)cc(O)c(Cl)c1.n1ccc(c2ccc(cc2)/C=C/c2ncccc2)cc1.n1c(/C=C/c2ccc(c3ccncc3)cc2)cccc1
• 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: 18.838 ± 0.004 Å
• b: 7.8317 ± 0.0016 Å
• c: 23.075 ± 0.005 Å
• α: 90°
• β: 93 ± 0.03°
• γ: 90°
• Cell volume: 3399.7 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.103
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No