Crystallography Open Database

Information card for entry 4003412

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Coordinates	4003412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H96 N6
Calculated formula	C88 H96 N6
Title of publication	Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.
Authors of publication	Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.
Journal of publication	The journal of physical chemistry. C, Nanomaterials and interfaces
Year of publication	2019
Journal volume	123
Journal issue	17
Pages of publication	11109 - 11117
a	11.2959 ± 0.0005 Å
b	11.6028 ± 0.0005 Å
c	15.7669 ± 0.0007 Å
α	102.481 ± 0.0016°
β	96.643 ± 0.0016°
γ	116.453 ± 0.0015°
Cell volume	1752.48 ± 0.14 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	0.081
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1298
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
236613 (current)	2019-11-24	cif/ Adding structures of 4003412 via cif-deposit CGI script.	4003412.cif