Crystallography Open Database

Information card for entry 4002965

Preview

Coordinates	4002965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H48 N4
Calculated formula	C78 H48 N4
SMILES	N12c3c4C(c5cc(cc(C(c6cc(cc(C(c3cc(c4)c3c(cccc3)C#N)(c3ccccc3)c3ccccc3)c16)c1c(cccc1)C#N)(c1ccccc1)c1ccccc1)c25)c1c(cccc1)C#N)(c1ccccc1)c1ccccc1
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	12.6152 ± 0.001 Å
b	13.4441 ± 0.0011 Å
c	17.6978 ± 0.0014 Å
α	103.975 ± 0.003°
β	108.229 ± 0.003°
γ	99.666 ± 0.003°
Cell volume	2668.3 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0785
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
220389 (current)	2019-10-29	cif/ Adding structures of 4002965 via cif-deposit CGI script.	4002965.cif