Crystallography Open Database

Information card for entry 7058507

Preview

Coordinates	7058507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H34 Fe N6 S
Calculated formula	C44 H34 Fe N6 S
Title of publication	Tetracyanobutadiene (TCBD) functionalized benzothiadiazole derivatives: effect of donor strength on the [2+2] cycloaddition‒retroelectrocyclization reaction
Authors of publication	Rout, Yogajivan; Mobin, Shaikh M.; Misra, Rajneesh
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	31
Pages of publication	12299
a	18.9402 ± 0.0004 Å
b	8.5785 ± 0.0002 Å
c	23.165 ± 0.0006 Å
α	90°
β	90.691 ± 0.002°
γ	90°
Cell volume	3763.54 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0781
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.165
Weighted residual factors for all reflections included in the refinement	0.1863
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
224901 (current)	2019-11-08	cif/ Updating files of 7058507 Original log message: Adding full bibliography for 7058507.cif.	7058507.cif
216439	2019-06-21	cif/ Adding structures of 7058507 via cif-deposit CGI script.	7058507.cif