Crystallography Open Database

Information card for entry 4514563

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Structure parameters

Formula	C44 H29 Cl6 N2 O3 P
Calculated formula	C44 H29 Cl6 N2 O3 P
SMILES	c1ccccc1P1(=O)c2c(c3c1ccc(N1c4c(Oc5c1cccc5)cccc4)c3)cc(cc2)N1c2c(Oc3c1cccc3)cccc2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Organic Emitters with a Rigid 9-Phenyl-9-phosphafluorene Oxide Moiety as the Acceptor and Their Thermally Activated Delayed Fluorescence Behavior.
Authors of publication	Zhong, Daokun; Yu, Yue; Song, Dongdong; Yang, Xiaolong; Zhang, Yindi; Chen, Xi; Zhou, Guijiang; Wu, Zhaoxin
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	30
Pages of publication	27112 - 27124
a	7.849 ± 0.007 Å
b	26.26 ± 0.019 Å
c	10.736 ± 0.008 Å
α	90°
β	111.101 ± 0.006°
γ	90°
Cell volume	2064 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.115
Residual factor for significantly intense reflections	0.0929
Weighted residual factors for significantly intense reflections	0.2645
Weighted residual factors for all reflections included in the refinement	0.2867
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514563.cif
219748	2019-10-28	cif/ Adding structures of 4514563 via cif-deposit CGI script.	4514563.cif