Crystallography Open Database

Information card for entry 4071846

Preview

Coordinates	4071846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H43 Fe N O2 P2
Calculated formula	C25 H43 Fe N O2 P2
SMILES	[Fe]12([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O]
Title of publication	Unusual Structural and Spectroscopic Features of Some PNP-Pincer Complexes of Iron
Authors of publication	Pelczar, Elizabeth M.; Emge, Thomas J.; Krogh-Jespersen, Karsten; Goldman, Alan S.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	22
Pages of publication	5759
a	11.7404 ± 0.0012 Å
b	14.5944 ± 0.0014 Å
c	15.3327 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2627.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.023
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
178607 (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 4/07/18.	4071846.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4071846.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071846.cif
44077	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071846 via cif-deposit CGI script.	4071846.cif