Crystallography Open Database

Information card for entry 1570134

Preview

Coordinates	1570134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H44 Cl2 N4 O3
Calculated formula	C59 H44 Cl2 N4 O3
Title of publication	Simultaneously enhancing the planarity and electron-donating capability of donors for through-space charge transfer TADF towards deep-red emission.
Authors of publication	Song, Xiu-Fang; Jiang, Chenglin; Li, Nengquan; Miao, Jingsheng; Li, Kai; Yang, Chuluo
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	43
Pages of publication	12246 - 12254
a	11.939 ± 0.0013 Å
b	12.0965 ± 0.0011 Å
c	17.2673 ± 0.0016 Å
α	103.388 ± 0.008°
β	108.096 ± 0.009°
γ	95.332 ± 0.008°
Cell volume	2269 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.127
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1914
Weighted residual factors for all reflections included in the refinement	0.2504
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
288726 (current)	2024-01-06	cif/ Updating files of 1570134, 1570135 Original log message: Adding full bibliography for 1570134--1570135.cif.	1570134.cif
286990	2023-10-17	cif/ Adding structures of 1570134, 1570135 via cif-deposit CGI script.	1570134.cif