Crystallography Open Database

Information card for entry 7218748

Preview

Coordinates	7218748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 N2 O2
Calculated formula	C26 H30 N2 O2
SMILES	[N](=O)(C(C)(C)C)c1ccc(c2ccc(cc2)c2ccc(cc2)[N](=O)C(C)(C)C)cc1
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	8.8404 ± 0.0002 Å
b	8.9886 ± 0.0003 Å
c	13.346 ± 0.0004 Å
α	90°
β	94.802 ± 0.002°
γ	90°
Cell volume	1056.79 ± 0.05 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for all reflections	0.0643
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.0718
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.	7218748.cif
131131	2015-02-04	cif/ Updating files of 7218748, 7218749, 7218750 Original log message: Adding full bibliography for 7218748--7218750.cif.	7218748.cif
127277	2014-11-12	cif/ Adding structures of 7218748, 7218749, 7218750 via cif-deposit CGI script.	7218748.cif