Crystallography Open Database

Information card for entry 1515139

Preview

Coordinates	1515139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Fe
Calculated formula	C18 H16 Fe
SMILES	[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C(C[c]15[cH]6[cH]7[cH]8[cH]91)c1ccccc1
Title of publication	An iron-cyclopentadienyl bond cleavage mechanism for the thermal ring-opening polymerization of dicarba[2]ferrocenophanes
Authors of publication	Gilroy, Joe B.; Russell, Andrew D.; Stonor, Andrew J.; Chabanne, Laurent; Baljak, Sladjana; Haddow, Mairi F.; Manners, Ian
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	3
Pages of publication	830
a	8.2905 ± 0.0009 Å
b	11.7186 ± 0.0013 Å
c	13.8485 ± 0.0015 Å
α	90°
β	106.91 ± 0.004°
γ	90°
Cell volume	1287.3 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1515139.cif
110877	2014-04-20	cif/ Adding structures of 1515138, 1515139, 1515140 via cif-deposit CGI script.	1515139.cif