Crystallography Open Database

Information card for entry 1515140

Preview

Coordinates	1515140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 D4 Fe
Calculated formula	C12 H12 Fe
SMILES	[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)CC[c]15[cH]6[cH]7[cH]8[cH]91
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	7.3925 ± 0.0003 Å
b	12.3693 ± 0.0006 Å
c	19.4209 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1775.85 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0554
Weighted residual factors for all reflections included in the refinement	0.0591
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1515140.cif
132618	2015-03-02	cif/ (antanas@koala.ibt.lt) Fixing a typo in "_symmetry_space_group_name_Hall" tag name for CIFs 1508248, 1508249, 1515140, /1514524.	1515140.cif
110877	2014-04-20	cif/ Adding structures of 1515138, 1515139, 1515140 via cif-deposit CGI script.	1515140.cif