Crystallography Open Database

Information card for entry 7027768

Preview

Coordinates	7027768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 N4 O4 Ru
Calculated formula	C36 H52 N4 O4 Ru
SMILES	[cH]12[c]3([Ru]4567892([cH]1[cH]4[c]37C(=O)NC(C)(C)C)[cH]1[c]9([c]8([cH]6[cH]51)C(=O)NC(C)(C)C)C(=O)NC(C)(C)C)C(=O)NC(C)(C)C.c1ccccc1
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	12.458 ± 0.004 Å
b	15.758 ± 0.003 Å
c	18.019 ± 0.002 Å
α	90°
β	96.61 ± 0.02°
γ	90°
Cell volume	3513.9 ± 1.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1716
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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.	7027768.cif
95755	2014-01-28	cif/ Adding structures of 7027767, 7027768, 7027769 via cif-deposit CGI script.	7027768.cif