Crystallography Open Database

Information card for entry 4120439

4120438 << 4120439 >> 4120440

Preview

Coordinates	4120439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 N20 O2
Calculated formula	C36 H34 N20 O2
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
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	11.8861 ± 0.0007 Å
b	11.8861 ± 0.0007 Å
c	71.796 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	8784.4 ± 1.2 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	0.1029
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.1918
Weighted residual factors for all reflections included in the refinement	0.1991
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	4120439.cif
106486	2014-03-15	cif/ Adding structures of 4120439 via cif-deposit CGI script.	4120439.cif