Crystallography Open Database

Information card for entry 4131096

Preview

Coordinates	4131096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 N2
Calculated formula	C24 H36 N2
Title of publication	Energy Gap between the Poly-p-phenylene Bridge and Donor Groups Controls the Hole Delocalization in Donor-Bridge-Donor Wires.
Authors of publication	Wang, Denan; Talipov, Marat R.; Ivanov, Maxim V.; Rathore, Rajendra
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	50
Pages of publication	16337 - 16344
a	17.7621 ± 0.0003 Å
b	22.2461 ± 0.0004 Å
c	27.0076 ± 0.0004 Å
α	66.1403 ± 0.0016°
β	79.782 ± 0.0013°
γ	83.1039 ± 0.0013°
Cell volume	9591.1 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1182
Residual factor for significantly intense reflections	0.1082
Weighted residual factors for significantly intense reflections	0.3071
Weighted residual factors for all reflections included in the refinement	0.3323
Goodness-of-fit parameter for all reflections included in the refinement	1.472
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
241384 (current)	2019-11-25	cif/ Adding structures of 4131096 via cif-deposit CGI script.	4131096.cif