Crystallography Open Database

Information card for entry 1550826

Preview

Coordinates	1550826.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cy-3Amide-7
Formula	C40 H34 Cl3 N3 O9
Calculated formula	C40 H34 Cl3 N3 O9
SMILES	ClC(Cl)Cl.o1c2cc3N(C(=O)c4cc5c(oc4=O)cc(N(C(=O)c4cc6c(oc4=O)cc(N(C(=O)c(cc2cc3C)c1=O)CC)c(c6)C)CC)c(c5)C)CC
Title of publication	The synthesis and photophysical properties of tris-coumarins.
Authors of publication	Kielesiński, Łukasz; Morawski, Olaf W.; Sobolewski, Andrzej L.; Gryko, Daniel T.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2019
Journal volume	21
Journal issue	16
Pages of publication	8314 - 8325
a	12.7636 ± 0.0003 Å
b	13.1274 ± 0.0003 Å
c	14.2142 ± 0.0003 Å
α	81.027 ± 0.002°
β	74.327 ± 0.002°
γ	61.269 ± 0.001°
Cell volume	2009.81 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.2579
Residual factor for significantly intense reflections	0.0938
Weighted residual factors for significantly intense reflections	0.2177
Weighted residual factors for all reflections included in the refinement	0.2875
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
225328 (current)	2019-11-08	cif/ Updating files of 1550826 Original log message: Adding full bibliography for 1550826.cif.	1550826.cif
214446	2019-04-02	cif/ Adding structures of 1550826 via cif-deposit CGI script.	1550826.cif