Crystallography Open Database

Information card for entry 4325712

Preview

Coordinates	4325712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H34 Cl F6 Fe N3
Calculated formula	C40 H34 Cl F6 Fe N3
SMILES	[Fe]1(Cl)(n2c(C(=c3[n]1c(cc3)c1c(C)cc(cc1C)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)ccc2c1c(C)cc(cc1C)C)[n]1ccccc1
Title of publication	Electronic Perturbations of Iron Dipyrrinato Complexes via Ligand β-Halogenation and meso-Fluoroarylation
Authors of publication	Austin B. Scharf; Theodore A. Betley
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	6837 - 6845
a	8.0378 ± 0.0008 Å
b	13.8834 ± 0.0013 Å
c	16.565 ± 0.0015 Å
α	96.774 ± 0.002°
β	100.237 ± 0.002°
γ	93.746 ± 0.002°
Cell volume	1799.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179360 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/57.	4325712.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325712.cif
44785	2012-03-17	../uploads/cif-deposit/cod/cif Adding structures of 4325712 via cif-deposit CGI script.	4325712.cif