Crystallography Open Database

Information card for entry 1549058

Preview

Coordinates	1549058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H16 N2 O S
Calculated formula	C11 H16 N2 O S
SMILES	[C@@H]([C@@H](C)[NH2+]C)(c1ccccc1)O.C(#N)[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	6.09862 ± 0.00006 Å
b	7.52704 ± 0.00009 Å
c	27.3811 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1256.92 ± 0.02 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1549058.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.	1549058.cif