Crystallography Open Database

Information card for entry 1550994

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Structure parameters

Formula	C98 H144 K2 N10 O10
Calculated formula	C98 H144 K2 N10 O10
Title of publication	Synthesis of aminyl biradicals by base-induced Csp3–Csp3 coupling of cationic azo dyes
Authors of publication	Liu, Yizhu; Varava, Paul; Fabrizio, Alberto; Eymann, Léonard Y. M.; Tskhovrebov, Alexander G.; Planes, Ophélie Marie; Solari, Euro; Fadaei-Tirani, Farzaneh; Scopelliti, Rosario; Sienkiewicz, Andrzej; Corminboeuf, Clémence; Severin, Kay
Journal of publication	Chemical Science
Year of publication	2019
a	12.4584 ± 0.0012 Å
b	13.8311 ± 0.0012 Å
c	16.8496 ± 0.0014 Å
α	83.132 ± 0.007°
β	89.742 ± 0.007°
γ	66.134 ± 0.009°
Cell volume	2633 ± 0.4 Å³
Cell temperature	140.01 ± 0.1 K
Ambient diffraction temperature	140.01 ± 0.1 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	0.1591
Residual factor for significantly intense reflections	0.0951
Weighted residual factors for significantly intense reflections	0.2621
Weighted residual factors for all reflections included in the refinement	0.3248
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550994.cif
215020	2019-05-10	cif/ Adding structures of 1550992, 1550993, 1550994, 1550995, 1550996 via cif-deposit CGI script.	1550994.cif