Crystallography Open Database

Information card for entry 1550943

Preview

Coordinates	1550943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H37 Cl4 N13
Calculated formula	C29 H37 Cl4 N13
SMILES	c1(nc2n3c(nc(nc3nc(n2)n2c(cc(CC)n2)CC)n2c(cc(CC)n2)CC)n1)n1c(cc(CC)n1)CC.C(Cl)Cl.C(Cl)Cl
Title of publication	Renewing accessible heptazine chemistry; 2,5,8-tris(3,5-diethyl-pyrazolyl)-heptazine, a new highly soluble heptazine derivative with exchangeable groups, and examples of new derived heptazines with their physical chemistry.
Authors of publication	Audebert, Pierre; Allain, Clemence; Galmiche, Laurent; Guillot, Régis; Le, Tuan
Journal of publication	Chemical Science
Year of publication	2019
a	14.366 ± 0.003 Å
b	7.9689 ± 0.0017 Å
c	30.185 ± 0.006 Å
α	90°
β	100.386 ± 0.006°
γ	90°
Cell volume	3399 ± 1.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1687
Residual factor for significantly intense reflections	0.0906
Weighted residual factors for significantly intense reflections	0.1971
Weighted residual factors for all reflections included in the refinement	0.212
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214774 (current)	2019-04-26	cif/ Adding structures of 1550943 via cif-deposit CGI script.	1550943.cif