Crystallography Open Database

Information card for entry 4069927

Preview

Coordinates	4069927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 Fe I2 O4 P Se
Calculated formula	C13 H19 Fe I2 O4 P Se
SMILES	[I]([Se][P]([Fe]1234(C#[O])(C#[O])[cH]5[cH]1[cH]3[cH]4[cH]25)(OC(C)C)OC(C)C)I
Title of publication	Reactivities of Secondary Phosphine Selenides Cp(CO)2FeP(Se)(OR)2: Formation of a Diiodine Charge Transfer Adduct and Se-Methylation
Authors of publication	Chiou, Ling-Song; Fang, Ching-Shiang; Sarkar, Bijay; Liu, Ling-Kang; Leong, Max K.; Liu, C. W.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	17
Pages of publication	4958
a	9.0495 ± 0.0005 Å
b	9.9012 ± 0.0006 Å
c	12.6309 ± 0.0008 Å
α	83.818 ± 0.002°
β	72.832 ± 0.002°
γ	78.377 ± 0.002°
Cell volume	1057.73 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
178588 (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 4/06/99.	4069927.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069927.cif
40513	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069925, 4069926, 4069927 via cif-deposit CGI script.	4069927.cif