Crystallography Open Database

Information card for entry 1505774

Preview

Coordinates	1505774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Fe
Calculated formula	C20 H14 Fe
SMILES	C#Cc1ccc(cc1)/C=C/[c]12[cH]3[Fe]4567892([cH]1[cH]4[cH]35)[cH]1[cH]6[cH]8[cH]9[cH]71
Title of publication	Construction of Hyperbranched Polyphenylenes Containing Ferrocenyl Units by Alkyne Polycyclotrimerization
Authors of publication	Li, Zhen; Lam, Jacky W. Y.; Dong, Yongqiang; Dong, Yuping; Sung, Herman H. Y.; Williams, Ian D.; Tang, Ben Zhong
Journal of publication	Macromolecules
Year of publication	2006
Journal volume	39
Journal issue	19
Pages of publication	6458
a	5.9199 ± 0.0006 Å
b	19.899 ± 0.002 Å
c	12.5255 ± 0.0014 Å
α	90°
β	100.921 ± 0.002°
γ	90°
Cell volume	1448.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.079
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505774.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505774.cif
47729	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505774 via cif-deposit CGI script.	1505774.cif