Crystallography Open Database

Information card for entry 4507706

Preview

Coordinates	4507706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H24 N2 O2
Calculated formula	C10 H24 N2 O2
SMILES	CC[C@@H](CO)NCCN[C@@H](CC)CO
Title of publication	Salts and Ionic Liquid of The Antituberculosis DrugS,S-Ethambutol
Authors of publication	Cherukuvada, Suryanarayan; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1752
a	7.1428 ± 0.0003 Å
b	8.4149 ± 0.0003 Å
c	10.1973 ± 0.0004 Å
α	90°
β	95.633 ± 0.004°
γ	90°
Cell volume	609.96 ± 0.04 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179613 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77.	4507706.cif
85636	2013-05-07	cif/ Adding structures of 4507706 via cif-deposit CGI script.	4507706.cif