Crystallography Open Database

Information card for entry 1570292

Preview

Coordinates	1570292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 F4 N3
Calculated formula	C28 H25 F4 N3
SMILES	Fc1c(c(F)c(F)c(c1F)C#N)C#N.[nH]1c2c(cc(cc2)C(C)(C)C)c2cc(ccc12)C(C)(C)C
Title of publication	Thermally activated delayed fluorescence in a mechanically soft charge-transfer complex: role of the locally excited state.
Authors of publication	Kalita, Kalyan Jyoti; Mondal, Saikat; Reddy, C. Malla; Vijayaraghavan, Ratheesh K.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	47
Pages of publication	13870 - 13878
a	6.7353 ± 0.0003 Å
b	11.3696 ± 0.0005 Å
c	16.8733 ± 0.0008 Å
α	70.393 ± 0.004°
β	86.036 ± 0.004°
γ	79.883 ± 0.004°
Cell volume	1198.2 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288751 (current)	2024-01-06	cif/ Updating files of 1570291, 1570292, 1570293, 1570294, 1570295, 1570296 Original log message: Adding full bibliography for 1570291--1570296.cif.	1570292.cif
287525	2023-11-11	cif/ Adding structures of 1570291, 1570292, 1570293, 1570294, 1570295, 1570296 via cif-deposit CGI script.	1570292.cif