Crystallography Open Database

Information card for entry 4338672

Preview

Coordinates	4338672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H40 Cl2 Fe N2 P2
Calculated formula	C18 H40 Cl2 Fe N2 P2
Title of publication	Flexible Binding of PNP Pincer Ligands to Monomeric Iron Complexes.
Authors of publication	Fillman, Kathlyn L.; Bielinski, Elizabeth A.; Schmeier, Timothy J.; Nesvet, Jared C.; Woodruff, Tessa M.; Pan, Cassie J.; Takase, Michael K.; Hazari, Nilay; Neidig, Michael L.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	12
Pages of publication	6066 - 6072
a	11.8314 ± 0.0012 Å
b	13.5236 ± 0.0014 Å
c	31.565 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5050.5 ± 0.9 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.157
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179489 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/86.	4338672.cif
119109	2014-07-05	cif/ Updating files of 4338672, 4338673, 4338674 Original log message: Adding full bibliography for 4338672--4338674.cif.	4338672.cif
114970	2014-05-31	cif/ Adding structures of 4338672, 4338673, 4338674 via cif-deposit CGI script.	4338672.cif