Crystallography Open Database

Information card for entry 4131095

Preview

Coordinates	4131095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 Cl6 N2 Sb
Calculated formula	C24 H36 Cl6 N2 Sb
SMILES	c1(ccc(cc1)N(C(C)C)C(C)C)c1ccc(cc1)N(C(C)C)C(C)C.Cl[Sb](Cl)(Cl)(Cl)(Cl)[Cl-]
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	9.1227 ± 0.0006 Å
b	12.7639 ± 0.0008 Å
c	12.5204 ± 0.0009 Å
α	90°
β	93.258 ± 0.006°
γ	90°
Cell volume	1455.53 ± 0.17 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
241383 (current)	2019-11-25	cif/ Adding structures of 4131095 via cif-deposit CGI script.	4131095.cif