Crystallography Open Database

Information card for entry 7232398

Preview

Coordinates	7232398.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,4,6-tricyano-1,3,5-triazine
Chemical name	1,3,5-triazine-2,4,6-tricarbonitrile
Formula	C6 N6
Calculated formula	C6 N6
Title of publication	Structure and reactivity of 2,4,6-tricyano-1,3,5-triazine under high-pressure conditions
Authors of publication	Fanetti, Samuele; Nobrega, Marcelo M.; Dziubek, Kamil; Citroni, Margherita; Sella, Andrea; McMillan, Paul F.; Hanfland, Michael; Bini, Roberto
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	30
Pages of publication	4493
a	8.2704 ± 0.0011 Å
b	8.9463 ± 0.0009 Å
c	9.698 ± 0.016 Å
α	90°
β	90.54 ± 0.04°
γ	90°
Cell volume	717.5 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Ambient diffracton pressure	140000 kPa
Number of distinct elements	2
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1946
Weighted residual factors for all reflections included in the refinement	0.2365
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.41112 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223670 (current)	2019-11-07	cif/ Updating files of 7232397, 7232398, 7232399, 7232400, 7232401, 7232402, 7232403, 7232404, 7232405, 7232406, 7232407 Original log message: Adding full bibliography for 7232397--7232407.cif.	7232398.cif
213732	2019-02-21	cif/ Adding structures of 7232397, 7232398, 7232399, 7232400, 7232401, 7232402, 7232403, 7232404, 7232405, 7232406, 7232407 via cif-deposit CGI script.	7232398.cif