Crystallography Open Database

Information card for entry 1516479

Preview

Coordinates	1516479.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Aspirin
Chemical name	2-(acetoyloxy)benzoic acid
Formula	C9 H8 O4
Calculated formula	C9 H8 O4
SMILES	c1(c(cccc1)OC(=O)C)C(=O)O
Title of publication	In situ neutron diffraction studies of single crystals and powders during microwave irradiation
Authors of publication	Harrison, Andrew; Ibberson, Richard; Robb, Graeme; Whittaker, Gavin; Wilson, Chick; Youngson, Douglas
Journal of publication	Faraday Discussions
Year of publication	2003
Journal volume	122
Pages of publication	363 - 379
a	11.233 ± 0.003 Å
b	6.544 ± 0.001 Å
c	11.231 ± 0.003 Å
α	90°
β	95.89 ± 0.02°
γ	90°
Cell volume	821.2 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 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	0.0958
Residual factor for significantly intense reflections	0.0958
Weighted residual factors for significantly intense reflections	0.2369
Weighted residual factors for all reflections included in the refinement	0.2369
Goodness-of-fit parameter for all reflections included in the refinement	1.468
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274633 (current)	2022-04-22	cif/1/51/64/ Updated bibliographic information in entries 1516479-1516482.	1516479.cif
176729	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.	1516479.cif
115404	2014-06-03	cif/ Adding structures of 1516479, 1516480, 1516481, 1516482 via cif-deposit CGI script.	1516479.cif