Crystallography Open Database

Information card for entry 4002960

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Coordinates	4002960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H38 Cl2 N4
Calculated formula	C49 H38 Cl2 N4
Title of publication	Delayed Blue Fluorescence via Upper-Triplet State Crossing from C‒C Bonded Donor‒Acceptor Charge Transfer Molecules with Azatriangulene Cores
Authors of publication	Ward, Jonathan S.; Kukhta, Nadzeya A.; dos Santos, Paloma L.; Congrave, Daniel G.; Batsanov, Andrei S.; Monkman, Andrew P.; Bryce, Martin R.
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	17
Pages of publication	6684
a	12.8917 ± 0.0006 Å
b	15.4364 ± 0.0007 Å
c	18.9628 ± 0.0008 Å
α	90°
β	90.9808 ± 0.0018°
γ	90°
Cell volume	3773.1 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
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	0.0655
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
220384 (current)	2019-10-29	cif/ Adding structures of 4002960 via cif-deposit CGI script.	4002960.cif