Crystallography Open Database

Information card for entry 1551476

Preview

Coordinates	1551476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H44 N4 O3 Zn
Calculated formula	C64 H44 N4 O3 Zn
SMILES	[O]1(CCCC1)[Zn]123[n]4c5=C(c6ccccc6)c6cc7c(C(=c8ccc(C(=c9ccc(=C%10c4c(c5)C(=C(c4ccccc4)O%10)c4ccccc4)n29)c2ccccc2)[n]18)OC(=C7c1ccccc1)c1ccccc1)n36
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	13.4002 ± 0.0004 Å
b	13.4625 ± 0.0004 Å
c	17.1704 ± 0.0005 Å
α	103.438 ± 0.002°
β	101.949 ± 0.002°
γ	98.725 ± 0.002°
Cell volume	2881.75 ± 0.15 Å³
Cell temperature	293.75 ± 0.1 K
Ambient diffraction temperature	293.75 ± 0.1 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	0.105
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2351
Weighted residual factors for all reflections included in the refinement	0.2705
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1551476.cif