Crystallography Open Database

Information card for entry 1551673

Preview

Coordinates	1551673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H74 F20 N8 S4
Calculated formula	C100 H74 F20 N8 S4
SMILES	c12cc(c(C(=c3c(cc(c4ccc(c5c(c(c(C(=c6c(cc(c7ccc1s7)n6)CCC)c1c(c(c(c(c1F)F)F)F)F)[nH]5)CCC)c1c(c5=C(c6c(cc(c7ccc(c8cc(c(=C(c9c(cc(c%10ccc(c1n5)s%10)[nH]9)CCC)c1c(c(c(c(c1F)F)F)F)F)n8)CCC)s7)[nH]6)CCC)c1c(c(c(c(c1F)F)F)F)F)CCC)s4)n3)CCC)c1c(c(c(c(c1F)F)F)F)F)[nH]2)CCC
Title of publication	Crystal Structure of Bis[pentafluorophenyl[24]dithahexaphyrin(1.0.0.1.0.0)]
Authors of publication	ISHIMARU, Yoshihiro; SHIBA, Haruaki; FUJIHARA, Takashi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2014
Journal volume	30
Journal issue	0
Pages of publication	33
a	17.755 ± 0.004 Å
b	21.58 ± 0.004 Å
c	25.6 ± 0.005 Å
α	90°
β	102.312 ± 0.003°
γ	90°
Cell volume	9583 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.2094
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
216284 (current)	2019-06-20	cif/ Adding structures of 1551673 via cif-deposit CGI script.	1551673.cif