Crystallography Open Database

Information card for entry 1505773

Preview

Coordinates	1505773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Fe
Calculated formula	C20 H14 Fe
SMILES	C#Cc1cccc(c1)/C=C/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]7[cH]8[cH]62
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	5.7878 ± 0.0006 Å
b	10.102 ± 0.001 Å
c	24.868 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1454 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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.	1505773.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505773.cif
47728	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505773 via cif-deposit CGI script.	1505773.cif