Crystallography Open Database

Information card for entry 4132548

Preview

Coordinates	4132548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.75 H26 Cl2.5 N2 O4
Calculated formula	C39.812 H26 Cl2.436 N2 O4
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	9.1525 ± 0.001 Å
b	12.9741 ± 0.0012 Å
c	27.813 ± 0.003 Å
α	90°
β	95.477 ± 0.002°
γ	90°
Cell volume	3287.6 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1283
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.2561
Weighted residual factors for all reflections included in the refinement	0.3011
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
242514 (current)	2019-11-26	cif/ Adding structures of 4132548 via cif-deposit CGI script.	4132548.cif