Information card for entry 7116125

Structure parameters

• Common name: catechol, 2,2'-bpe
• Chemical name: 1,2-dihydroxybenzene, 1,2-bis(2-pyridyl)ethylene
• Formula: C24 H22 N2 O4
• Calculated formula: C24 H22 N2 O4
• SMILES: c1cccc(/C=C/c2ccccn2)n1.c1(ccccc1O)O.c1(ccccc1O)O
• Title of publication: Two act as one: unexpected dimers of catechol direct a solid-state [2+2] photodimerization in a six-component hydrogen-bonded assembly
• Authors of publication: Giannis S. Papaefstathiou; Andrew J. E. Duncan; Leonard R. MacGillivray
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15960
• a: 7.3687 ± 0.0007 Å
• b: 19.169 ± 0.002 Å
• c: 14.7014 ± 0.0015 Å
• α: 90°
• β: 102.277 ± 0.005°
• γ: 90°
• Cell volume: 2029.1 ± 0.4 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No