Crystallography Open Database

Information card for entry 7216546

Preview

Coordinates	7216546.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	alpha lipoicacid nicotinamide co-crystal
Formula	C14 H20 N2 O3 S2
Calculated formula	C14 H20 N2 O3 S2
Title of publication	From discovery to scale-up: α-lipoic acid : nicotinamide co-crystals in a continuous oscillatory baffled crystalliser
Authors of publication	Zhao, Lihua; Raval, Vishal; Briggs, Naomi E. B.; Bhardwaj, Rajni M.; McGlone, Thomas; Oswald, Iain D. H.; Florence, Alastair J.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	26
Pages of publication	5769
a	26.292 ± 0.002 Å
b	5.2948 ± 0.0004 Å
c	34.158 ± 0.003 Å
α	90°
β	90.598 ± 0.004°
γ	90°
Cell volume	4754.9 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.1089
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1832
Weighted residual factors for all reflections included in the refinement	0.2147
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180496 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65.	7216546.cif
119408	2014-07-07	cif/ Updating files of 7216546 Original log message: Adding full bibliography for 7216546.cif.	7216546.cif
116425	2014-06-11	cif/ Adding structures of 7216546 via cif-deposit CGI script.	7216546.cif