Crystallography Open Database

Information card for entry 4115648

Preview

Coordinates	4115648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H70 Cl12 I2 O6 W
Calculated formula	C78 H70 Cl12 I2 O6 W
SMILES	Ic1c2O[W]345(Oc6c7cc(cc6Cc6cc(cc(c6O4)Cc4c(c(cc(c4)C46CC8CC(C6)CC(C4)C8)Cc4cc(cc(c4O5)C7)C45CC6CC(C5)CC(C4)C6)O3)C34CC5CC(C4)CC(C3)C5)C34CC5CC(C4)CC(C3)C5)Oc2c(I)cc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Conducting Polymers Incorporating Tungsten-Capped Calixarenes
Authors of publication	Arkadi Vigalok; Zhengguo Zhu; Timothy M. Swager
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	7917 - 7918
a	26.574 ± 0.004 Å
b	10.2177 ± 0.0015 Å
c	28.363 ± 0.007 Å
α	90°
β	92.702 ± 0.002°
γ	90°
Cell volume	7693 ± 2 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
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	0.1175
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.197
Weighted residual factors for all reflections included in the refinement	0.2144
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
178927 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/56.	4115648.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115648.cif
69320	2012-12-10	cif/ Adding structures of 4115648 via cif-deposit CGI script.	4115648.cif