Crystallography Open Database

Information card for entry 4121342

Preview

Coordinates	4121342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H63 F N2 O4 W
Calculated formula	C54 H63 F N2 O4 W
SMILES	[W]123(Oc4c5cc(cc4Cc4c(O3)c(Cc3c(O2)c(Cc2c(O1)c(C5)cc(c2)C(C)(C)C)cc(c3)C(C)(C)C)cc(c4)C(C)(C)C)C(C)(C)C)(=Nc1c(cc(F)cc1C)C)[N]#CC
Title of publication	Detection and Differentiation of Neutral Organic Compounds by 19F NMR with a Tungsten Calix[4]arene Imido Complex
Authors of publication	Yanchuan Zhao; Timothy M. Swager
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18770 - 18773
a	18.5177 ± 0.0017 Å
b	13.1599 ± 0.0012 Å
c	19.8179 ± 0.0018 Å
α	90°
β	105.801 ± 0.002°
γ	90°
Cell volume	4647 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.021
Residual factor for significantly intense reflections	0.0174
Weighted residual factors for significantly intense reflections	0.0411
Weighted residual factors for all reflections included in the refinement	0.0425
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179015 (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 4/12/13.	4121342.cif
107546	2014-03-20	cif/ Adding structures of 4121342 via cif-deposit CGI script.	4121342.cif