Information card for entry 7116127

Structure parameters

• Common name: catechol, 2,2'-tpcb
• Chemical name: 1,2-dihydroxybenzene, rctt-tetrakis(2-pyridyl)cyclobutane
• Formula: C42 H38 N4 O6
• Calculated formula: C42 H38 N4 O6
• 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: 11.9841 ± 0.0012 Å
• b: 12.6106 ± 0.0013 Å
• c: 13.7902 ± 0.0014 Å
• α: 109.918 ± 0.005°
• β: 103.137 ± 0.005°
• γ: 102.958 ± 0.005°
• Cell volume: 1801.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No