Crystallography Open Database

Information card for entry 4123369

Preview

Coordinates	4123369.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RecPGA 100k
Formula	C5 H7 N O3
Calculated formula	C5 H7 N O3
SMILES	O=C1NC(C(=O)O)CC1
Title of publication	Perpetually self-propelling chiral single crystals.
Authors of publication	Panda, Manas K.; Runčevski, Tomče; Husain, Ahmad; Dinnebier, Robert E.; Naumov, Panče
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	5
Pages of publication	1895 - 1902
a	7.8818 ± 0.0014 Å
b	8.7859 ± 0.0015 Å
c	8.9967 ± 0.0016 Å
α	90°
β	115.426 ± 0.002°
γ	90°
Cell volume	562.67 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0359
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
179035 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123369.cif
132906	2015-03-04	cif/ Updating files of 4123369, 4123370, 4123371, 4123372, 4123373, 4123374, 4123375, 4123376, 4123377, 4123378, 4123379, 4123380, 4123381, 4123382, 4123383, 4123384, 4123385 Original log message: Adding full bibliography for 4123369--4123385.cif.	4123369.cif
130594	2015-02-04	cif/ Adding structures of 4123369, 4123370, 4123371 via cif-deposit CGI script.	4123369.cif