Crystallography Open Database

Information card for entry 8106778

Preview

Coordinates	8106778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H33 N11 O14
Calculated formula	C32 H33 N11 O14
SMILES	N(CC)(CC)CC.N(=O)(=O)c1ccc(N/N=C/c2c(O)ccc(N(=O)=O)c2)c(N(=O)=O)c1.N(=O)(=O)c1cc(N(=O)=O)ccc1N/N=C/c1cc(N(=O)=O)ccc1O
Title of publication	Crystal structure of (E)-2-((2-(2,4-dinitrophenyl)hydrazono)methyl)-4-nitrophenol — triethylamine (2/1), C32H33N11O14
Authors of publication	Feng, Xun; Tian, Ai-Qin; Wang, Cai-Lu; Wang, Yang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	37 - 39
a	12.3339 ± 0.0018 Å
b	37.764 ± 0.005 Å
c	8.2077 ± 0.0012 Å
α	90°
β	109.053 ± 0.002°
γ	90°
Cell volume	3613.5 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.1816
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1781
Goodness-of-fit parameter for all reflections included in the refinement	0.962
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280883 (current)	2023-02-14	cif/ Adding structures of 8106778 via cif-deposit CGI script.	8106778.cif