Crystallography Open Database

Information card for entry 1551475

Preview

Coordinates	1551475.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H48 F4 N4 O4 Zn
Calculated formula	C68 H48 F4 N4 O4 Zn
SMILES	[n]12[Zn]34(n5c6=C7OC(=C(c(cc1=C(c1ccc(n31)C1OC(=C(c3cc(C(=c5cc6)c5ccccc5)[n]4c=13)c1ccc(F)cc1)c1ccc(F)cc1)c1ccccc1)c27)c1ccc(F)cc1)c1ccc(F)cc1)([O]1CCCC1)[O]1CCCC1
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	9.804 ± 0.0006 Å
b	10.8952 ± 0.0007 Å
c	13.1775 ± 0.0009 Å
α	73.385 ± 0.006°
β	77.153 ± 0.005°
γ	81.794 ± 0.005°
Cell volume	1310.31 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1428
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.1882
Weighted residual factors for all reflections included in the refinement	0.2328
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
216034 (current)	2019-06-18	cif/ Adding structures of 1551470, 1551471, 1551472, 1551473, 1551474, 1551475, 1551476 via cif-deposit CGI script.	1551475.cif