Crystallography Open Database

Information card for entry 1516481

Preview

Coordinates	1516481.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	200 ± 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	0.0954
Residual factor for significantly intense reflections	0.0954
Weighted residual factors for significantly intense reflections	0.2433
Weighted residual factors for all reflections included in the refinement	0.2433
Goodness-of-fit parameter for all reflections included in the refinement	1.424
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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