Crystallography Open Database

Information card for entry 2311478

Preview

Coordinates	2311478.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,4,6-Trimethylbenzoic anhydride
Formula	C20 H22 O3
Calculated formula	C20 H22 O3
SMILES	C(=O)(c1c(cc(cc1C)C)C)OC(=O)c1c(cc(C)cc1C)C
Title of publication	Crystal structure of 2,4,6-tri-methyl-benzoic anhydride.
Authors of publication	Land, Michael A.; Robertson, Katherine N.; Clyburne, Jason A. C.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1735 - 1738
a	16.08 ± 0.002 Å
b	7.9997 ± 0.0012 Å
c	14.308 ± 0.002 Å
α	90°
β	114.094 ± 0.002°
γ	90°
Cell volume	1680.2 ± 0.4 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
245915 (current)	2019-12-25	cif/ Adding structures of 2311478 via cif-deposit CGI script.	2311478.cif