Crystallography Open Database

Information card for entry 7029189

Preview

Coordinates	7029189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 Cl Fe N2 O2 Rh
Calculated formula	C33 H30 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)N1CC(C)(C)C)Cc1c2ccccc2cc2ccccc12
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	21.2 ± 0.002 Å
b	6.6361 ± 0.0005 Å
c	21.901 ± 0.003 Å
α	90°
β	112.394 ± 0.008°
γ	90°
Cell volume	2848.8 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1472
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	0.766
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.	7029189.cif
105534	2014-03-12	cif/ Adding structures of 7029184, 7029185, 7029186, 7029187, 7029188, 7029189, 7029190, 7029191 via cif-deposit CGI script.	7029189.cif