Crystallography Open Database

Information card for entry 4338674

Preview

Coordinates	4338674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H45 Cl2 Fe N P2
Calculated formula	C20 H45 Cl2 Fe N P2
SMILES	[Fe]12(Cl)(Cl)[P](CC[NH]2CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
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	7.06003 ± 0.00017 Å
b	14.9363 ± 0.0005 Å
c	12.5084 ± 0.0009 Å
α	90°
β	91.448 ± 0.006°
γ	90°
Cell volume	1318.6 ± 0.11 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4338674.cif
119109	2014-07-05	cif/ Updating files of 4338672, 4338673, 4338674 Original log message: Adding full bibliography for 4338672--4338674.cif.	4338674.cif
114970	2014-05-31	cif/ Adding structures of 4338672, 4338673, 4338674 via cif-deposit CGI script.	4338674.cif