Crystallography Open Database

Information card for entry 4132549

Preview

Coordinates	4132549.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PXZDMePDO
Formula	C41 H30 N2 O4
Calculated formula	C41 H30 N2 O4
SMILES	c1(C(=O)C(C(=O)c2ccc(N3c4ccccc4Oc4c3cccc4)cc2)(C)C)ccc(N2c3ccccc3Oc3c2cccc3)cc1
Title of publication	De Novo Design of Excited-State Intramolecular Proton Transfer Emitters via a Thermally Activated Delayed Fluorescence Channel.
Authors of publication	Wu, Kailong; Zhang, Tao; Wang, Zian; Wang, Lian; Zhan, Lisi; Gong, Shaolong; Zhong, Cheng; Lu, Zheng-Hong; Zhang, Song; Yang, Chuluo
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	28
Pages of publication	8877 - 8886
a	12.253 ± 0.003 Å
b	13.695 ± 0.003 Å
c	18.695 ± 0.005 Å
α	90°
β	102.729 ± 0.006°
γ	90°
Cell volume	3060 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
242515 (current)	2019-11-26	cif/ Adding structures of 4132549 via cif-deposit CGI script.	4132549.cif