Crystallography Open Database

Information card for entry 1570135

Preview

Coordinates	1570135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H53 Cl3 N6 O3
Calculated formula	C79 H53 Cl3 N6 O3
SMILES	ClC(Cl)Cl.O1c2c3N4c5c1cccc5Oc1c4c(Oc3cc(n3c4c(c5c3c(c3cc6c(c7nc8c(nc7c7c6cccc7)cccc8)cc3)cc(c5)C(C)(C)C)cc(cc4c3cc4c(c5nc6c(nc5c5c4cccc5)cccc6)cc3)C(C)(C)C)c2)ccc1
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	13.0796 ± 0.0004 Å
b	32.0909 ± 0.001 Å
c	13.9618 ± 0.0004 Å
α	90°
β	97.426 ± 0.002°
γ	90°
Cell volume	5811.1 ± 0.3 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1163
Residual factor for significantly intense reflections	0.0947
Weighted residual factors for significantly intense reflections	0.2807
Weighted residual factors for all reflections included in the refinement	0.3027
Goodness-of-fit parameter for all reflections included in the refinement	1.263
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1570135.cif
286990	2023-10-17	cif/ Adding structures of 1570134, 1570135 via cif-deposit CGI script.	1570135.cif