Crystallography Open Database

Information card for entry 4128956

Preview

Coordinates	4128956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26.5 H26 Cl N5 O2
Calculated formula	C26.5 H26 Cl N5 O2
SMILES	N1([N]C(=Nc2c1cc(cc2)C1=N(=O)C(C([N]1=O)(C)C)(C)C)c1ccccc1)c1ccccc1.ClCCl
Title of publication	Thermally and Magnetically Robust Triplet Ground State Diradical.
Authors of publication	Gallagher, Nolan; Zhang, Hui; Junghoefer, Tobias; Giangrisostomi, Erika; Ovsyannikov, Ruslan; Pink, Maren; Rajca, Suchada; Casu, Maria Benedetta; Rajca, Andrzej
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	11
Pages of publication	4764 - 4774
a	10.9283 ± 0.0003 Å
b	13.7142 ± 0.0004 Å
c	17.0369 ± 0.0004 Å
α	86.6245 ± 0.0008°
β	85.0011 ± 0.0008°
γ	67.4709 ± 0.0007°
Cell volume	2348.64 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0789
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.1705
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.41328 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
221988 (current)	2019-11-03	cif/ Adding structures of 4128956 via cif-deposit CGI script.	4128956.cif