Crystallography Open Database

Information card for entry 1514132

Preview

Coordinates	1514132.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	phenobarbital dioxane monosolvate
Formula	C16 H20 N2 O5
Calculated formula	C16 H20 N2 O5
SMILES	O1CCOCC1.CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
Title of publication	New solvates of an old drug compound (phenobarbital): structure and stability.
Authors of publication	Zencirci, Neslihan; Griesser, Ulrich J.; Gelbrich, Thomas; Kahlenberg, Volker; Jetti, Ram K. R.; Apperley, David C.; Harris, Robin K.
Journal of publication	The journal of physical chemistry. B
Year of publication	2014
Journal volume	118
Journal issue	12
Pages of publication	3267 - 3280
a	17.639 ± 0.002 Å
b	10.4165 ± 0.0008 Å
c	18.374 ± 0.002 Å
α	90°
β	108.281 ± 0.009°
γ	90°
Cell volume	3205.6 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0758
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514132.cif
108235	2014-03-29	cif/ Adding structures of 1514127, 1514128, 1514129, 1514130, 1514131, 1514132 via cif-deposit CGI script.	1514132.cif