Crystallography Open Database

Information card for entry 4075070

Preview

Coordinates	4075070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 Fe2 O3 P
Calculated formula	C25 H23 Fe2 O3 P
SMILES	[Fe]123456([Fe]789%10(C1=O)(C2=O)(C#[O])[cH]1[cH]7[cH]8[cH]9[cH]%101)([P]1(C=C(C(=C1)C)C)c1ccccc1)[cH]1[cH]6[cH]5[cH]4[cH]31
Title of publication	Mechanistic Insight into the Formation of Phosphaferrocene
Authors of publication	Bitta, Joachim; Fassbender, Stefan; Reiss, Guido; Ganter, Christian
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	9
Pages of publication	2394
a	8.2305 ± 0.0013 Å
b	8.7775 ± 0.0014 Å
c	16.3203 ± 0.0019 Å
α	74.432 ± 0.012°
β	79.15 ± 0.012°
γ	79.994 ± 0.013°
Cell volume	1106 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178639 (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 4/07/50.	4075070.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075070.cif
49044	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075070 via cif-deposit CGI script.	4075070.cif