Crystallography Open Database

Information card for entry 4068821

Preview

Coordinates	4068821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H35 Fe O10 P3 W2
Calculated formula	C35 H35 Fe O10 P3 W2
SMILES	[W]([P]12[Fe]3456789([P]1([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[CH]5=[C]4(P23)c1ccccc1)[c]1([c]6([cH]7[c]8([cH]91)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Coordination Behavior of the 1,2,3-Triphosphaferrocene [Cp′′′Fe(η5-P3C2(H)Ph)] with Organometallic Moieties
Authors of publication	Deng, Shining; Schwarzmaier, Christoph; Zabel, Manfred; Nixon, John F.; Timoshkin, Alexey Y.; Scheer, Manfred
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	4
Pages of publication	1075
a	32.8307 ± 0.0005 Å
b	11.56806 ± 0.00018 Å
c	21.515 ± 0.0003 Å
α	90°
β	107.986 ± 0.0017°
γ	90°
Cell volume	7771.8 ± 0.2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178578 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/88.	4068821.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4068821.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068821.cif
39991	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068821 via cif-deposit CGI script.	4068821.cif