Crystallography Open Database

Information card for entry 1511778

Preview

Coordinates	1511778.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(5-cyanato-4-methoxy- 2-methylphenyl)methane
Formula	C19 H18 N2 O4
Calculated formula	C19 H18 N2 O4
SMILES	COc1cc(C)c(cc1OC#N)Cc1cc(OC#N)c(cc1C)OC
Title of publication	Synthesis, characterization, and cure chemistry of renewable bis(cyanate) esters derived from 2-methoxy-4-methylphenol.
Authors of publication	Meylemans, Heather A.; Harvey, Benjamin G.; Reams, Josiah T.; Guenthner, Andrew J.; Cambrea, Lee R.; Groshens, Thomas J.; Baldwin, Lawrence C.; Garrison, Michael D.; Mabry, Joseph M.
Journal of publication	Biomacromolecules
Year of publication	2013
Journal volume	14
Journal issue	3
Pages of publication	771 - 780
a	17.5687 ± 0.0012 Å
b	4.777 ± 0.0003 Å
c	22.8294 ± 0.0016 Å
α	90°
β	112.446 ± 0.001°
γ	90°
Cell volume	1770.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0789
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	1511778.cif
85511	2013-05-07	cif/ Adding structures of 1511776, 1511777, 1511778 via cif-deposit CGI script.	1511778.cif