Crystallography Open Database

Information card for entry 4070964

Preview

Coordinates	4070964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H48 Cl Fe N3 O5
Calculated formula	C26 H32 Cl Fe N3 O3
SMILES	[Fe]12(Cl)([N](C)(C)CC[N]1=C(N(c1c(cccc1C(C)C)C(C)C)C2=O)c1ccccc1)(C#[O])C#[O]
Title of publication	Neutral and Cationic Paramagnetic Amino-amidinate Iron(II) Complexes:19F NMR Evidence for Interactions with Weakly Coordinating Anions
Authors of publication	Sciarone, Timo J. J.; Nijhuis, Christian A.; Meetsma, Auke; Hessen, Bart
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	9
Pages of publication	2058
a	9.4467 ± 0.0008 Å
b	20.014 ± 0.002 Å
c	18.161 ± 0.002 Å
α	90°
β	96.305 ± 0.001°
γ	90°
Cell volume	3412.9 ± 0.6 Å³
Cell temperature	105 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	6
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	0.1007
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1601
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
178598 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/09.	4070964.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070964.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070964.cif
42917	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070964 via cif-deposit CGI script.	4070964.cif