Crystallography Open Database

Information card for entry 1564808

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Coordinates	1564808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H32 Cl2 N4 O
Calculated formula	C39 H32 Cl2 N4 O
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	18.4725 ± 0.0012 Å
b	19.8765 ± 0.0013 Å
c	8.9785 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3296.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
269527 (current)	2021-10-04	cif/ Adding structures of 1564808 via cif-deposit CGI script.	1564808.cif