Crystallography Open Database

Information card for entry 7026618

Preview

Coordinates	7026618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H68 Fe2 N4 Zr
Calculated formula	C48 H68 Fe2 N4 Zr
SMILES	C1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)=[N](C2CCCCC2)[Zr]2(C)(C)(N1C1CCCCC1)[N](=C([c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]9[cH]8[cH]7[cH]13)N2C1CCCCC1)C1CCCCC1
Title of publication	Ti and Zr complexes of ferrocenyl amidinates.
Authors of publication	Multani, Kanwarpal; Stanlake, Louisa J. E.; Stephan, Douglas W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	38
Pages of publication	8957 - 8966
a	18.6543 ± 0.001 Å
b	11.9951 ± 0.0006 Å
c	19.4642 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4355.3 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.109
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
179972 (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 7/02/66.	7026618.cif
93544	2014-01-13	cif/ Adding structures of 7026614, 7026615, 7026616, 7026617, 7026618 via cif-deposit CGI script.	7026618.cif