Crystallography Open Database

Information card for entry 1551471

Preview

Structure parameters

Formula	C34 H24 N6 O2 Zn
Calculated formula	C34 H24 N6 O2 Zn
SMILES	C1(=c2ccc3C(c4ccc5=C(c6ccccc6)c6ccc7C(c8ccc1n8[Zn]([n]23)([n]45)n67)=NOC)=NOC)c1ccccc1
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	11.1672 ± 0.0004 Å
b	27.7657 ± 0.0007 Å
c	9.6241 ± 0.0003 Å
α	90°
β	114.758 ± 0.004°
γ	90°
Cell volume	2709.81 ± 0.17 Å³
Cell temperature	296.4 ± 0.5 K
Ambient diffraction temperature	296.4 ± 0.5 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1746
Weighted residual factors for all reflections included in the refinement	0.1856
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551471.cif
216034	2019-06-18	cif/ Adding structures of 1551470, 1551471, 1551472, 1551473, 1551474, 1551475, 1551476 via cif-deposit CGI script.	1551471.cif