Crystallography Open Database

Information card for entry 4075290

Preview

Coordinates	4075290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 Fe I N2 P Pd
Calculated formula	C44 H46 Fe I N2 P Pd
SMILES	[Pd]1([c]23[Fe]456789%10([cH]2[cH]4[cH]5[c]36C2=[N]1[C@H]([C@@H](N2C)C)c1ccccc1)[c]1([c]%10([c]9([c]8([c]71C)C)C)C)C)(I)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and Diastereoselectiveortho-Lithiation/Cyclopalladation of Enantiopure [2-Imidazolyl]-1‘,2‘,3‘,4‘,5‘-pentamethylferrocenes and -1‘,2‘,3‘,4‘,5‘-pentaphenylferrocenes
Authors of publication	Peters, René; Xin, Zhuo-qun; Fischer, Daniel F.; Schweizer, W. Bernd
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	12
Pages of publication	2917
a	8.8571 ± 0.0002 Å
b	20.297 ± 0.0004 Å
c	21.4132 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3849.51 ± 0.14 Å³
Cell temperature	153 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.1612
Goodness-of-fit parameter for all reflections included in the refinement	1.285
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4075290.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075290.cif
49163	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075290 via cif-deposit CGI script.	4075290.cif