Crystallography Open Database

Information card for entry 1552540

Preview

Coordinates	1552540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H41 Cl2 N3 O3
Calculated formula	C44 H41 Cl2 N3 O3
SMILES	c1c(ccc2c1c1c([nH]2)c2c(cccc2)c2[nH]c3c(c12)c1c([nH]c2c1cc(Cl)cc2)c1c3cccc1)Cl.C1COCC1.C1CCOC1.O1CCCC1
Title of publication	Facile synthesis of fluorescent hetero[8]circulene analogues with tunable solubilities and optical properties
Authors of publication	Matsuo, Yusuke; Chen, Fengkun; Kise, Koki; Tanaka, Takayuki; Osuka, Atsuhiro
Journal of publication	Chemical Science
Year of publication	2019
a	12.0286 ± 0.0001 Å
b	12.6096 ± 0.0002 Å
c	12.8296 ± 0.0002 Å
α	74.462 ± 0.001°
β	75.361 ± 0.001°
γ	86.828 ± 0.001°
Cell volume	1813.8 ± 0.04 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.045
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
220577 (current)	2019-10-31	cif/ Adding structures of 1552535, 1552536, 1552537, 1552538, 1552539, 1552540 via cif-deposit CGI script.	1552540.cif