Crystallography Open Database

Information card for entry 7057368

Preview

Coordinates	7057368.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-tert-Butyl-6-cyano-1,4-dihydro-1-phenyl-1,2,4-benzotriazin-4-yl
Formula	C18 H17 N4
Calculated formula	C18 H17 N4
Title of publication	Magneto-structural correlation of cyano-substituted 3-tert-butyl-1-phenyl-1,2,4-benzotriazin-4-yl: spin transition behaviour observed in a 6-cyano derivative
Authors of publication	Takahashi, Yusuke; Tsuchiya, Naoya; Miura, Youhei; Yoshioka, Naoki
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	12
Pages of publication	9949
a	26.317 ± 0.004 Å
b	6.7524 ± 0.0007 Å
c	18.003 ± 0.002 Å
α	90°
β	90.578 ± 0.003°
γ	90°
Cell volume	3199 ± 0.7 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.216
Weighted residual factors for all reflections included in the refinement	0.237
Goodness-of-fit parameter for all reflections included in the refinement	1.396
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
230549 (current)	2019-11-17	cif/ Updating files of 7057366, 7057367, 7057368 Original log message: Adding full bibliography for 7057366--7057368.cif.	7057368.cif
207523	2018-04-30	cif/ Adding structures of 7057366, 7057367, 7057368 via cif-deposit CGI script.	7057368.cif