Crystallography Open Database

Information card for entry 7026617

Preview

Coordinates	7026617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H53 Cl2 Fe N2 Zr
Calculated formula	C36 H53 Cl2 Fe N2 Zr
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Zr]12345(Cl)(Cl)[N](=C([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)N1C1CCCCC1)C1CCCCC1)C)C)C)C.C(CCCC)C
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	19.7051 ± 0.0012 Å
b	14.5964 ± 0.001 Å
c	24.6497 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	7089.8 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	7026617.cif
93544	2014-01-13	cif/ Adding structures of 7026614, 7026615, 7026616, 7026617, 7026618 via cif-deposit CGI script.	7026617.cif