Crystallography Open Database

Information card for entry 7230139

Preview

Coordinates	7230139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N3 O2
Calculated formula	C14 H13 N3 O2
SMILES	N(/N=C/c1c(O)cccc1)C(=O)c1ccc(N)cc1
Title of publication	Comparative studies on conventional and solvent-free synthesis toward hydrazones: application of PXRD and chemometric data analysis in mechanochemical reaction monitoring
Authors of publication	Pisk, Jana; Hrenar, Tomica; Rubčić, Mirta; Pavlović, Gordana; Damjanović, Vladimir; Lovrić, Jasna; Cindrić, Marina; Vrdoljak, Višnja
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	13
Pages of publication	1804
a	20.911 ± 0.002 Å
b	5.3366 ± 0.0005 Å
c	10.8719 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1213.23 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
229058 (current)	2019-11-17	cif/ Updating files of 7230137, 7230138, 7230139, 7230140, 7230141, 7230142, 7230143, 7230144 Original log message: Adding full bibliography for 7230137--7230144.cif.	7230139.cif
206408	2018-02-14	cif/ Adding structures of 7230137, 7230138, 7230139, 7230140, 7230141, 7230142, 7230143, 7230144 via cif-deposit CGI script.	7230139.cif