Crystallography Open Database

Information card for entry 1575066

Preview

Coordinates	1575066.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Syn 1
Formula	C65.1 H32.4 Cl16 N2
Calculated formula	C56 H22 Cl16 N2
Title of publication	Photostable Triphenylmethyl-Based Diradicals with a Degenerate Singlet-Triplet Ground State and Strong Photoluminescence
Authors of publication	Arnold, Mona E.; Lebzelter, Anika; Thielert, Philipp; Blinder, Rémi; Schmid, Jonas; Zolg, Julia; Spatola, Emanuele; Jelezko, Fedor; von Delius, Max; Richert, Sabine; Kuehne, Alexander
Journal of publication	Chemical Science
Year of publication	2025
a	8.2856 ± 0.0012 Å
b	17.898 ± 0.002 Å
c	21.953 ± 0.003 Å
α	108.813 ± 0.011°
β	97.313 ± 0.012°
γ	93.276 ± 0.011°
Cell volume	3039.8 ± 0.7 Å³
Cell temperature	150 ± 0.14 K
Ambient diffraction temperature	150 ± 0.14 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	0.1899
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.1854
Weighted residual factors for all reflections included in the refinement	0.2727
Goodness-of-fit parameter for all reflections included in the refinement	0.852
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
301203 (current)	2025-07-08	cif/ Adding structures of 1575066 via cif-deposit CGI script.	1575066.cif