Crystallography Open Database

Information card for entry 1514127

Preview

Coordinates	1514127.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	phenobarbital acetonitrile monosolvate
Formula	C14 H15 N3 O3
Calculated formula	C14 H15 N3 O3
SMILES	O=C1NC(=O)C(C(=O)N1)(CC)c1ccccc1.N#CC
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	10.16 ± 0.0007 Å
b	10.3036 ± 0.0011 Å
c	14.0553 ± 0.0012 Å
α	99.674 ± 0.008°
β	96.774 ± 0.006°
γ	97.811 ± 0.007°
Cell volume	1422 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1514127.cif
108235	2014-03-29	cif/ Adding structures of 1514127, 1514128, 1514129, 1514130, 1514131, 1514132 via cif-deposit CGI script.	1514127.cif