Crystallography Open Database

Information card for entry 1544209

Preview

Coordinates	1544209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H71 Cl3 N6
Calculated formula	C99 H71 Cl3 N6
Title of publication	Pyrimidine-based twisted donor-acceptor delayed fluorescence molecules: a new universal platform for highly efficient blue electroluminescence.
Authors of publication	Park, In Seob; Komiyama, Hideaki; Yasuda, Takuma
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	953 - 960
a	10.6057 ± 0.0011 Å
b	13.3692 ± 0.0018 Å
c	14.5882 ± 0.0017 Å
α	80.422 ± 0.01°
β	78.548 ± 0.011°
γ	70.256 ± 0.009°
Cell volume	1897 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1727
Weighted residual factors for all reflections included in the refinement	0.1862
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196347 (current)	2017-05-06	cif/ Updating files of 1544209 Original log message: Adding full bibliography for 1544209.cif.	1544209.cif
191512	2017-02-04	cif/ Updating files of 1544209 Original log message: Adding full bibliography for 1544209.cif.	1544209.cif
186784	2016-09-27	cif/ Adding structures of 1544209 via cif-deposit CGI script.	1544209.cif