Crystallography Open Database

Information card for entry 7027769

Preview

Coordinates	7027769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H46 Fe N4 O4
Calculated formula	C30 H46 Fe N4 O4
SMILES	[cH]12[cH]3[Fe]4567892([cH]1[c]4([c]35C(=O)NC(C)(C)C)C(=O)NC(C)(C)C)[c]1([c]6([cH]7[cH]8[cH]91)C(=O)NC(C)(C)C)C(=O)NC(C)(C)C
Title of publication	Formation and structural properties of 1,1′,2,2′-tetra(tert-butylcarbamoyl)-ferrocene and -ruthenocene †
Authors of publication	Klaß, Katrin; Fröhlich, Roland; Erker, Gerhard
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	24
Pages of publication	4457
a	6.793 ± 0.001 Å
b	10.902 ± 0.001 Å
c	11.208 ± 0.001 Å
α	92.05 ± 0.01°
β	99.78 ± 0.01°
γ	107.58 ± 0.01°
Cell volume	776.41 ± 0.16 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
179983 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/77.	7027769.cif
95755	2014-01-28	cif/ Adding structures of 7027767, 7027768, 7027769 via cif-deposit CGI script.	7027769.cif