Crystallography Open Database

Information card for entry 4070626

Preview

Coordinates	4070626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 Fe
Calculated formula	C20 H30 Fe
SMILES	[Fe]12345678([C]9(=[CH]1C2([CH]3=[C]4(C9C)C)C)C)[C]1(=[CH]5C6([CH]7=[C]8(C1C)C)C)C
Title of publication	Synthetic, Structural, and Electrochemical Studies of Edge-Bridged Open Ferrocenes
Authors of publication	Chong, Daesung; Geiger, William E.; Davis, Nathan A.; Weisbrich, Anke; Shi, Yifan; Arif, Atta M.; Ernst, Richard D.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	3
Pages of publication	430
a	7.7101 ± 0.0002 Å
b	59.1719 ± 0.0019 Å
c	15.7478 ± 0.0005 Å
α	90°
β	102.131 ± 0.001°
γ	90°
Cell volume	7024.1 ± 0.4 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1442
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.2054
Weighted residual factors for all reflections included in the refinement	0.2612
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178595 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/06.	4070626.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070626.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070626.cif
42604	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070626 via cif-deposit CGI script.	4070626.cif