Information card for entry 2022323

Structure parameters

• Chemical name: <i>rtct</i>-1,2,3,4-Tetrakis(pyridin-4-yl)cyclobutane‒4,6-dichlorobenzene-1,3-diol‒water (1/1/1)
• Formula: C30 H26 Cl2 N4 O3
• Calculated formula: C30 H26 Cl2 N4 O3
• SMILES: n1ccc(C2C(C(C2c2ccncc2)c2ccncc2)c2ccncc2)cc1.Clc1cc(Cl)c(O)cc1O.O
• Title of publication: Honeycomb molecular network based upon a hydrate of 4,6-dichlororesorcinol and the photoproduct <i>rtct</i>-tetrakis(pyridin-4-yl)cyclobutane
• Authors of publication: Santana, Carlos L.; Battle, Jessica D.; Unruh, Daniel K.; Groeneman, Ryan H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 111 - 115
• a: 13.8413 ± 0.0001 Å
• b: 8.9901 ± 0.0001 Å
• c: 21.868 ± 0.0002 Å
• α: 90°
• β: 103.683 ± 0.001°
• γ: 90°
• Cell volume: 2643.91 ± 0.04 ų
• Cell temperature: 100.2 ± 0.7 K
• Ambient diffraction temperature: 100.2 ± 0.7 K
• Number of distinct elements: 5
• 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: 0.0309
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes