Crystallography Open Database

Information card for entry 1550996

Preview

Coordinates	1550996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H76 N8 O
Calculated formula	C64 H76 N8 O
SMILES	O1CCCC1.N1(C(N(C=C1)c1c(cc(cc1C)C)C)=N[N]c1c(cc(cc1C)CCc1cc(c([N]N=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c(c1)C)C)C)c1c(cc(cc1C)C)C
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	12.8101 ± 0.0009 Å
b	22.708 ± 0.0015 Å
c	23.9152 ± 0.0016 Å
α	91.897 ± 0.005°
β	104.054 ± 0.006°
γ	98.399 ± 0.006°
Cell volume	6659.1 ± 0.8 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 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	0.1845
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.2388
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
215020 (current)	2019-05-10	cif/ Adding structures of 1550992, 1550993, 1550994, 1550995, 1550996 via cif-deposit CGI script.	1550996.cif