Crystallography Open Database

Information card for entry 4511617

Preview

Coordinates	4511617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H7 N O3
Calculated formula	C4 H7 N O3
SMILES	C(=O)(CCC(=O)N)O
Title of publication	Comprehending the Formation of Eutectics and Cocrystals in Terms of Design and Their Structural Interrelationships
Authors of publication	Cherukuvada, Suryanarayan; Guru Row, Tayur N.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	4187
a	5.6612 ± 0.0003 Å
b	5.1428 ± 0.0003 Å
c	9.5438 ± 0.0005 Å
α	90°
β	93.246 ± 0.005°
γ	90°
Cell volume	277.42 ± 0.03 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0238
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	1.0678
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179663 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16.	4511617.cif
122828	2014-09-06	cif/ Updating files of 4511616, 4511617, 4511618, 4511619 Original log message: Adding full bibliography for 4511616--4511619.cif.	4511617.cif
120083	2014-07-12	cif/ Adding structures of 4511617 via cif-deposit CGI script.	4511617.cif