Crystallography Open Database

Information card for entry 1515582

Preview

Coordinates	1515582.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Aspirin form II
Formula	C9 H8 O4
Calculated formula	C9 H8 O4
SMILES	OC(=O)c1c(OC(=O)C)cccc1
Title of publication	Interaction anisotropy and shear instability of aspirin polymorphs established by nanoindentation
Authors of publication	Varughese, Sunil; Kiran, M. S. R. N.; Solanko, Katarzyna A.; Bond, Andrew D.; Ramamurty, U.; Desiraju, Gautam R.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	11
Pages of publication	2236
a	12.3578 ± 0.0007 Å
b	6.5315 ± 0.0008 Å
c	11.4964 ± 0.0007 Å
α	90°
β	112.436 ± 0.003°
γ	90°
Cell volume	857.69 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
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	0.0592
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	1515582.cif
111872	2014-04-28	cif/ Adding structures of 1515581, 1515582 via cif-deposit CGI script.	1515582.cif