Crystallography Open Database

Information card for entry 4514514

Preview

Coordinates	4514514.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	PFC-1
Formula	C44 H26 O8
Calculated formula	C44 H26 O8
SMILES	c12ccc3c4c2c(ccc4c(cc3c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c(cc1c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O
Title of publication	Novel Hierarchical Meso-Microporous Hydrogen-Bonded Organic Framework for Selective Separation of Acetylene and Ethylene versus Methane.
Authors of publication	Yin, Qi; Li, Yu-Lin; Li, Lan; Lü, Jian; Liu, Tian-Fu; Cao, Rong
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	19
Pages of publication	17823 - 17827
a	3.7703 ± 0.0002 Å
b	27.5034 ± 0.0016 Å
c	29.3675 ± 0.0016 Å
α	90°
β	92.841 ± 0.006°
γ	90°
Cell volume	3041.6 ± 0.3 Å³
Cell temperature	100 ± 0.3 K
Ambient diffraction temperature	100 ± 0.3 K
Number of distinct elements	3
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.175
Weighted residual factors for all reflections included in the refinement	0.1931
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
219699 (current)	2019-10-28	cif/ Adding structures of 4514514 via cif-deposit CGI script.	4514514.cif