Crystallography Open Database

Information card for entry 2020703

2020702 << 2020703 >> 2020704

Preview

Structure parameters

Chemical name	(<i>E</i>)-2,6-Di-<i>tert</i>-butyl-4-{[2-(2,4-dinitrophenyl)hydrazinylidene]methyl}phenol
Formula	C21 H26 N4 O5
Calculated formula	C21 H26 N4 O5
SMILES	c1(c(cc(cc1)N(=O)=O)N(=O)=O)N/N=C/c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Title of publication	Crystal structure of (E)-2,6-di-tert-butyl-4-{[2-(2,4-dinitrophenyl)hydrazinylidene]methyl}phenol
Authors of publication	Faizi, Md. Serajul Haque; Dege, Necmi; Haque, Ashanul; Kalibabchuk, Valentina A.; Cemberci, Mustafa
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	96
a	18.7651 ± 0.001 Å
b	6.9193 ± 0.0004 Å
c	17.259 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2240.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1842
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1633
Weighted residual factors for all reflections included in the refinement	0.2146
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	2020703.cif 2020703.hkl
189993	2017-01-07	cif/ hkl/ Adding structures of 2020703 via cif-deposit CGI script.	2020703.cif 2020703.hkl