Crystallography Open Database

Information card for entry 4067504

Preview

Coordinates	4067504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H54.6 Cl2 Fe2 O6.3
Calculated formula	C91 H54 Cl2 Fe2 O6.299
Title of publication	Different Reactivity Patterns of Trimethylsilyl- and Phenyl-Substituted Propargylallenes: Fe2(CO)9- and [Ag]±Promoted Cyclizations
Authors of publication	Oulié, Pascal; Altes, Lena; Milosevic, Sandra; Bouteille, Romain; Müller-Bunz, Helge; McGlinchey, Michael J.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	3
Pages of publication	676
a	25.669 ± 0.002 Å
b	13.8982 ± 0.0013 Å
c	19.1186 ± 0.0017 Å
α	90°
β	99.035 ± 0.003°
γ	90°
Cell volume	6736 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
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.	4067504.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067504.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067504.cif
34216	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067503, 4067504, 4067505, 4067506, 4067507, 4067508, 4067509, 4067510, 4067511, 4067512, 4067513 via cif-deposit CGI script.	4067504.cif