Crystallography Open Database

Information card for entry 1552107

Preview

Coordinates	1552107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H31 Cl N4 Zn
Calculated formula	C45 H31 Cl N4 Zn
SMILES	[Zn]123(Cl)[n]4c5C(=C6N(C=C(C36)C(=c3[n]2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)C)c1ccccc1
Title of publication	Zinc 2-N-Methyl N-confused porphyrin: An Efficient Catalyst for the Conversion of CO2 into Cyclic Carbonates
Authors of publication	Ge, Yuansheng; Cheng, Guoe; Xu, Nanfeng; Wang, Weizhou; Ke, Hanzhong
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	18.7682 ± 0.0011 Å
b	13.7292 ± 0.0006 Å
c	31.4518 ± 0.0016 Å
α	90°
β	106.951 ± 0.006°
γ	90°
Cell volume	7752.2 ± 0.7 Å³
Cell temperature	291 K
Ambient diffraction temperature	291 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1416
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.1694
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
217017 (current)	2019-07-14	cif/ Adding structures of 1552107 via cif-deposit CGI script.	1552107.cif