Crystallography Open Database

Information card for entry 1549052

Preview

Coordinates	1549052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Br F6 N3 S
Calculated formula	C14 H18 Br F6 N3 S
Title of publication	A high throughput screening method for the nano-crystallization of salts of organic cations.
Authors of publication	Nievergelt, Philipp P.; Babor, Martin; Čejka, Jan; Spingler, Bernhard
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	15
Pages of publication	3716 - 3722
a	10.9874 ± 0.0001 Å
b	14.2737 ± 0.0001 Å
c	23.2106 ± 0.0001 Å
α	90°
β	90.2783 ± 0.0005°
γ	90°
Cell volume	3640.1 ± 0.04 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0233
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for all reflections	0.0565
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228818 (current)	2019-11-17	cif/ Updating files of 1549042, 1549043, 1549044, 1549045, 1549046, 1549047, 1549048, 1549049, 1549050, 1549051, 1549052, 1549053, 1549054, 1549055, 1549056, 1549057, 1549058, 1549059, 1549060, 1549061, 1549062, 1549063 Original log message: Adding full bibliography for 1549042--1549063.cif.	1549052.cif
206914	2018-03-13	cif/ Adding structures of 1549042, 1549043, 1549044, 1549045, 1549046, 1549047, 1549048, 1549049, 1549050, 1549051, 1549052, 1549053, 1549054, 1549055, 1549056, 1549057, 1549058, 1549059, 1549060, 1549061, 1549062, 1549063 via cif-deposit CGI script.	1549052.cif