Crystallography Open Database

Information card for entry 1551473

Preview

Coordinates	1551473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H53 Cl2 F10 N6 O3 Sb Zn
Calculated formula	C70 H53 Cl2 F10 N6 O3 Sb Zn
SMILES	CON=C1c2ccc3C(c4ccccc4)=c4cc5c(c6ccc(F)cc6)c(c6ccc(cc6)F)[n]6c(c(c7ccc(F)cc7)c7cc8C(c9ccccc9)=c9ccc1[n]9[Zn]1([O]9CCCC9)([n]4c5c6c7n81)[n]23)c1ccc(cc1)F.[F-][Sb](F)(F)(F)(F)F.C1CCCO1.ClCCl
Title of publication	Unusual [4+2] Fusion Strategy to Forge meso-N/O-Heteroarene-Fused (Quinoidal) Porphyrins with Intense Near-Infrared Q-Bands
Authors of publication	Li, Chengming; Zhu, Lei; Liang, Wenbo; Su, Rongchuan; Yin, Jiangliang; Hu, Yanmei; Lan, Yu; Wu, Di; You, Jingsong
Journal of publication	Chemical Science
Year of publication	2019
a	20.2843 ± 0.0002 Å
b	17.94042 ± 0.00016 Å
c	17.71991 ± 0.0002 Å
α	90°
β	104.646 ± 0.0012°
γ	90°
Cell volume	6238.91 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.152
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
216034 (current)	2019-06-18	cif/ Adding structures of 1551470, 1551471, 1551472, 1551473, 1551474, 1551475, 1551476 via cif-deposit CGI script.	1551473.cif