Crystallography Open Database

Information card for entry 1551474

Preview

Coordinates	1551474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H37 Cl4 N5 O2 Zn
Calculated formula	C65 H37 Cl4 N5 O2 Zn
SMILES	[Zn]123([n]4c5C(=c6n3c(=c3OC(=C(c7cc(=C(c8n1c1C(=c4cc5)OC(=C(c1c8)c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccccc1)[n]2c37)c1ccc(Cl)cc1)c1ccc(Cl)cc1)cc6)c1ccccc1)[n]1ccccc1
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	13.4669 ± 0.0011 Å
b	28.4544 ± 0.002 Å
c	17.1786 ± 0.0014 Å
α	90°
β	109.813 ± 0.009°
γ	90°
Cell volume	6193 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
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	0.0712
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1551474.cif