Crystallography Open Database

Information card for entry 7231313

Preview

Coordinates	7231313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 F3 N
Calculated formula	C15 H12 F3 N
Title of publication	Thermal azide‒alkene cycloaddition reactions: straightforward multi-gram access to Δ2-1,2,3-triazolines in deep eutectic solvents
Authors of publication	Sebest, Filip; Casarrubios, Luis; Rzepa, Henry S.; White, Andrew J. P.; Díez-González, Silvia
Journal of publication	Green Chemistry
Year of publication	2018
Journal volume	20
Journal issue	17
Pages of publication	4023
a	27.0703 ± 0.0018 Å
b	5.7522 ± 0.0004 Å
c	8.0156 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1248.14 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0536
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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
230095 (current)	2019-11-17	cif/ Updating files of 7231311, 7231312, 7231313, 7231314, 7231315, 7231316 Original log message: Adding full bibliography for 7231311--7231316.cif.	7231313.cif
209464	2018-08-08	cif/ Adding structures of 7231311, 7231312, 7231313, 7231314, 7231315, 7231316 via cif-deposit CGI script.	7231313.cif