Crystallography Open Database

Information card for entry 4027123

Preview

Coordinates	4027123.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 4
Chemical name	1,3-bis(4-methoxyphenyl)-5-o-tolyl-1,3,5-triazinane-2,4,6-trione
Formula	C56 H50 N6 O13
Calculated formula	C56 H50 N6 O13
Title of publication	Atropisomers of Hindered Triarylisocyanurates: Structure, Conformation, Stereodynamics, and Absolute Configuration
Authors of publication	Lodovico Lunazzi; Michele Mancinelli; Andrea Mazzanti
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3373 - 3380
a	11.8047 ± 0.0017 Å
b	13.2341 ± 0.0019 Å
c	33.916 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5298.5 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.117
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.2014
Weighted residual factors for all reflections included in the refinement	0.2434
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027123.cif
81191	2013-04-14	cif/ Adding structures of 4027123 via cif-deposit CGI script.	4027123.cif