Crystallography Open Database

Information card for entry 4120438

4120437 << 4120438 >> 4120439

Preview

Coordinates	4120438.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	hof-2-s-pea
Formula	C44 H44 N20 O3
Calculated formula	C44 H44 N20 O3
SMILES	n1c(nc(nc1N)N)c1cc(OCC)c(c2c1cc(cc2)c1nc(nc(n1)N)N)c1c(OCC)cc(c2cc(ccc12)c1nc(nc(n1)N)N)c1nc(nc(n1)N)N.O[C@H](c1ccccc1)C
Title of publication	A homochiral microporous hydrogen-bonded organic framework for highly enantioselective separation of secondary alcohols.
Authors of publication	Li, Peng; He, Yabing; Guang, Jie; Weng, Linghong; Zhao, John Cong-Gui; Xiang, Shengchang; Chen, Banglin
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	2
Pages of publication	547 - 549
a	11.8925 ± 0.0008 Å
b	11.8925 ± 0.0008 Å
c	71.857 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	8801.3 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.1032
Residual factor for significantly intense reflections	0.0855
Weighted residual factors for significantly intense reflections	0.2677
Weighted residual factors for all reflections included in the refinement	0.2108
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178981 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/04.	4120438.cif
106485	2014-03-15	cif/ Adding structures of 4120438 via cif-deposit CGI script.	4120438.cif