Crystallography Open Database

Information card for entry 8104712

Preview

Coordinates	8104712.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	;4-(2,4-dinitrophenoxy)benzaldehyde;
Formula	C13 H8 N2 O6
Calculated formula	C13 H8 N2 O6
SMILES	O=Cc1ccc(Oc2c(N(=O)=O)cc(N(=O)=O)cc2)cc1
Title of publication	Synthesis and crystal structure of 4-(2,4-dinitrophenoxy)benzaldehyde, C13H8N2O6
Authors of publication	Hao, Chen-Hong; Meng, Jiao; Tian, Jing; Luo, Xiao-Fang; Wang, Zong-Cheng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	789 - 790
a	6.9561 ± 0.0005 Å
b	7.304 ± 0.0005 Å
c	13.2883 ± 0.0008 Å
α	100.988 ± 0.003°
β	95.557 ± 0.003°
γ	107.424 ± 0.003°
Cell volume	623.76 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
273589 (current)	2022-03-10	cif/ Adding structures of 8104712 via cif-deposit CGI script.	8104712.cif