Crystallography Open Database

Information card for entry 7218749

Preview

Coordinates	7218749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 N2 O6
Calculated formula	C40 H42 N2 O6
SMILES	c12c3cc(c4ccc([N](C(C)(C)C)=O)cc4)cc2c(c(c2c1c(cc(c2)c1ccc([N](=O)C(C)(C)C)cc1)c(c3OC)OC)OC)OC
Title of publication	"Tschitschibabin type biradicals": benzenoid or quinoid?
Authors of publication	Ravat, Prince; Baumgarten, Martin
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	983 - 991
a	18.1306 ± 0.0008 Å
b	11.2298 ± 0.0003 Å
c	17.6135 ± 0.0008 Å
α	90°
β	113.427 ± 0.0018°
γ	90°
Cell volume	3290.6 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.1027
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for all reflections	0.1024
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	0.9132
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
180518 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/87.	7218749.cif
131131	2015-02-04	cif/ Updating files of 7218748, 7218749, 7218750 Original log message: Adding full bibliography for 7218748--7218750.cif.	7218749.cif
127277	2014-11-12	cif/ Adding structures of 7218748, 7218749, 7218750 via cif-deposit CGI script.	7218749.cif