Information card for entry 2021053

Structure parameters

• Common name: 2,5-Bis(dibenzylamino)-3,6-dichloro-<i>p</i>-hydroquinone
• Chemical name: 2,5-Bis(dibenzylamino)-3,6-dichlorobenzene-1,4-diol
• Formula: C34 H30 Cl2 N2 O2
• Calculated formula: C34 H30 Cl2 N2 O2
• SMILES: Clc1c(N(Cc2ccccc2)Cc2ccccc2)c(O)c(Cl)c(N(Cc2ccccc2)Cc2ccccc2)c1O
• Title of publication: Two polymorphs of 2,5-dichloro-3,6-bis(dibenzylamino)-<i>p</i>-hydroquinone with flexible dibenzylamino groups
• Authors of publication: Shin, In-Sub; Shimada, Yuta; Horiguchi-Babamoto, Emi; Matsumoto, Shinya
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• a: 9.67404 ± 0.00018 Å
• b: 10.9707 ± 0.0002 Å
• c: 13.5552 ± 0.0003 Å
• α: 90°
• β: 94.738 ± 0.0007°
• γ: 90°
• Cell volume: 1433.71 ± 0.05 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0504
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes