Crystallography Open Database

Information card for entry 1552537

Preview

Coordinates	1552537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H39 Cl2 N3 O
Calculated formula	C45 H39 Cl2 N3 O
SMILES	c12c3ccc4c1c1c(c5ccccc5c5n(c6c(c15)c1c(c5ccccc65)n(CCCC)c5c1c2c(o3)cc5)CCCC)n4CCCC.C(Cl)Cl
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	10.881 ± 0.004 Å
b	13.068 ± 0.007 Å
c	13.624 ± 0.007 Å
α	114.604 ± 0.018°
β	92.906 ± 0.005°
γ	97.348 ± 0.01°
Cell volume	1735.2 ± 1.5 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	0.099
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1619
Weighted residual factors for all reflections included in the refinement	0.1754
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	1.54187 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.	1552537.cif