Crystallography Open Database

Information card for entry 7207654

7207653 << 7207654 >> 7207655

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Coordinates	7207654.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pentobarbital, nembutal
Chemical name	5-ethyl,5-(1-methylbutyl)barbituric acid
Formula	C11 H18 N2 O3
Calculated formula	C11 H18 N2 O3
SMILES	N1C(=O)NC(=O)C(C1=O)(CC)C(C)CCC
Title of publication	Supramolecular constructs and thermodynamic stability of four polymorphs and a co-crystal of pentobarbital (nembutal)
Authors of publication	Rossi, Denise; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	2494
a	16.7545 ± 0.0015 Å
b	9.866 ± 0.0008 Å
c	7.1799 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1186.84 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
180407 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/76.	7207654.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207654.cif
52059	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207653, 7207654, 7207655, 7207656, 7207657 via cif-deposit CGI script.	7207654.cif