Crystallography Open Database

Information card for entry 7029187

Preview

Coordinates	7029187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 Cl Fe N2 O2 Rh
Calculated formula	C28 H34 Cl Fe N2 O2 Rh
SMILES	C1(=[Rh](C#[O])(C#[O])Cl)N([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)N1C1C2CC3CC1CC(C2)C3)CC(C)(C)C
Title of publication	Unsymmetrical N-heterocyclic carbenes with a 1,1'-ferrocenediyl backbone.
Authors of publication	Rittinghaus, Stefan; Färber, Christian; Bruhn, Clemens; Siemeling, Ulrich
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	9
Pages of publication	3508 - 3520
a	11.797 ± 0.003 Å
b	19.483 ± 0.003 Å
c	12.948 ± 0.002 Å
α	90°
β	115.25 ± 0.014°
γ	90°
Cell volume	2691.6 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0959
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1771
Weighted residual factors for all reflections included in the refinement	0.1923
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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
179997 (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 7/02/91.	7029187.cif
105534	2014-03-12	cif/ Adding structures of 7029184, 7029185, 7029186, 7029187, 7029188, 7029189, 7029190, 7029191 via cif-deposit CGI script.	7029187.cif