Crystallography Open Database

Information card for entry 7058317

Preview

Coordinates	7058317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 N2 O2
Calculated formula	C14 H20 N2 O2
Title of publication	Structure-based rational design, synthesis, crystal structure, DFT and molecular docking of 1,4-benzene dicarboxamide isomers with application as hardeners
Authors of publication	Teotia, Meenu; Tarannum, Nazia; Chauhan, Mohit; Soni, Rakesh Kumar
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	21
Pages of publication	7972
a	5.0286 ± 0.0019 Å
b	7.66 ± 0.003 Å
c	9.751 ± 0.004 Å
α	105.952 ± 0.009°
β	95.479 ± 0.009°
γ	106.19 ± 0.009°
Cell volume	340.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1157
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.16
Weighted residual factors for all reflections included in the refinement	0.1922
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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
224928 (current)	2019-11-08	cif/ Updating files of 7058317, 7058318 Original log message: Adding full bibliography for 7058317--7058318.cif.	7058317.cif
214720	2019-04-23	cif/ Adding structures of 7058317, 7058318 via cif-deposit CGI script.	7058317.cif