Crystallography Open Database

Information card for entry 1564807

Preview

Coordinates	1564807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H36 I2 N4 O2
Calculated formula	C41 H36 I2 N4 O2
Title of publication	Effects of Self-Assembly on the Photogeneration of Radical Cations in Halogenated Triphenylamines
Authors of publication	Hossain, Muhammad Saddam; Sindt, Ammon J.; Goodlett, Dustin W.; Shields, Dylan J.; O’Connor, Colin J.; Antevska, Aleksandra; Karakalos, Stavros G.; Smith, Mark D.; Garashchuk, Sophya; Do, Thanh D.; Gudmundsdottir, Anna D.; Shimizu, Linda S.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2021
Journal volume	125
Journal issue	36
Pages of publication	19991 - 20002
a	14.8483 ± 0.001 Å
b	26.8994 ± 0.0018 Å
c	9.0681 ± 0.0006 Å
α	90°
β	97.531 ± 0.001°
γ	90°
Cell volume	3590.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.057
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.195
Diffraction radiation probe	x-ray
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
269526 (current)	2021-10-04	cif/ Adding structures of 1564807 via cif-deposit CGI script.	1564807.cif