Crystallography Open Database

Information card for entry 2021054

2021053 << 2021054 >> 2021055

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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(O)c(N(Cc2ccccc2)Cc2ccccc2)c(Cl)c(O)c1N(Cc1ccccc1)Cc1ccccc1
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	13.2054 ± 0.0002 Å
b	12.4456 ± 0.0002 Å
c	16.8489 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2769.1 ± 0.08 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2021054.cif 2021054.hkl
206859	2018-03-09	cif/ hkl/ Adding structures of 2021053, 2021054 via cif-deposit CGI script.	2021054.cif 2021054.hkl