Crystallography Open Database

Information card for entry 1506418

Preview

Coordinates	1506418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 Fe
Calculated formula	C23 H22 Fe
SMILES	[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C=CC=C([c]15[cH]6[cH]7[cH]8[cH]91)c1c(cc(cc1C)C)C
Title of publication	Synthesis and Ring-Opening Metathesis Polymerization of Aryl-Substituted 1,1‘-(1,3-Butadienylene)ferrocenes
Authors of publication	Heo, Richard W.; Park, Joon-Seo; Lee, T. Randall
Journal of publication	Macromolecules
Year of publication	2005
Journal volume	38
Journal issue	7
Pages of publication	2564
a	14.1201 ± 0.0006 Å
b	15.719 ± 0.0006 Å
c	8.0672 ± 0.0003 Å
α	90°
β	105.144 ± 0.001°
γ	90°
Cell volume	1728.36 ± 0.12 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0682
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
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.	1506418.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506418.cif
50299	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506418 via cif-deposit CGI script.	1506418.cif