Crystallography Open Database

Information card for entry 1515138

Preview

Coordinates	1515138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 Fe
Calculated formula	C24 H32 Fe
SMILES	[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H]([C@H]([c]15[cH]6[cH]7[cH]8[cH]91)C1CCCCC1)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	9.731 ± 0.003 Å
b	11.057 ± 0.004 Å
c	18.275 ± 0.005 Å
α	89.321 ± 0.018°
β	76.443 ± 0.017°
γ	87.163 ± 0.019°
Cell volume	1909.2 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0979
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1515138.cif
110877	2014-04-20	cif/ Adding structures of 1515138, 1515139, 1515140 via cif-deposit CGI script.	1515138.cif