Crystallography Open Database

Information card for entry 8105471

Preview

Coordinates	8105471.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2<i>E</i>,2'<i>E</i>)-,2,2'-bis[1-(2-pyrazinyl)ethylidene]carbonimidic dihydrazide
Formula	C13 H15 N9
Calculated formula	C13 H15 N9
SMILES	n1cc(ncc1)C(=N\N/C(N)=N\N=C(/C)c1nccnc1)/C
Title of publication	The crystal structure of (2E,2′E)-,2,2′-bis[1-(2-pyrazinyl)ethylidene]carbonimidic dihydrazide, C13H15N9
Authors of publication	Ji, Xiao-Hui; Liu, Ye; Liu, Mei-Ling; Zhao, Juan; Lu, Jiu-Fu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	6
Pages of publication	1377 - 1379
a	22.827 ± 0.005 Å
b	7.883 ± 0.0016 Å
c	16.02 ± 0.003 Å
α	90°
β	98.95 ± 0.03°
γ	90°
Cell volume	2847.6 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
276177 (current)	2022-06-23	cif/ Adding structures of 8105471 via cif-deposit CGI script.	8105471.cif