Crystallography Open Database

Information card for entry 1515122

Preview

Coordinates	1515122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O4
Calculated formula	C22 H22 O4
SMILES	c1ccccc1CC1(C(=O)OC(C)(C)OC1=O)Cc1ccc(cc1)C=C
Title of publication	Low-temperature ketene formation in materials chemistry through molecular engineering
Authors of publication	Leibfarth, Frank A.; Wolffs, Martin; Campos, Luis M.; Delany, Kris; Treat, Nicolas; Kade, Matthew J.; Moon, Bongjin; Hawker, Craig J.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	3
Pages of publication	766
a	9.534 ± 0.002 Å
b	19.6 ± 0.005 Å
c	10.977 ± 0.003 Å
α	90°
β	110.365 ± 0.003°
γ	90°
Cell volume	1923 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2384
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	0.797
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.	1515122.cif
110870	2014-04-20	cif/ Adding structures of 1515122, 1515123, 1515124, 1515125, 1515126 via cif-deposit CGI script.	1515122.cif