Crystallography Open Database

Information card for entry 2021053

2021052 << 2021053 >> 2021054

Preview

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 Å³
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 F_obs	Yes

Version history

Revision	Date	Message	Files
206859 (current)	2018-03-09	cif/ hkl/ Adding structures of 2021053, 2021054 via cif-deposit CGI script.	2021053.cif 2021053.hkl