Crystallography Open Database

Information card for entry 4085461

Preview

Coordinates	4085461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H33 Fe N O3 P2
Calculated formula	C41 H33 Fe N O3 P2
SMILES	[Fe]123([P](c4c([C@@H](O3)[C@H](O2)c2ccccc2[P]1(c1ccccc1)c1ccccc1)cccc4)(c1ccccc1)c1ccccc1)([N]#CC)C#[O]
Title of publication	Cooperative Metal‒Ligand Reactivity and Catalysis in Low-Spin Ferrous Alkoxides
Authors of publication	Chu, Wan-Yi; Zhou, Xiaoyuan; Rauchfuss, Thomas B.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	9
Pages of publication	1619
a	10.505 ± 0.003 Å
b	16.422 ± 0.004 Å
c	10.768 ± 0.003 Å
α	90°
β	111.171 ± 0.014°
γ	90°
Cell volume	1732.2 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation probe	x-ray
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
178743 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/54.	4085461.cif
140253	2015-07-05	cif/ Updating files of 4085461, 4085462, 4085463, 4085464, 4085465 Original log message: Adding full bibliography for 4085461--4085465.cif.	4085461.cif
131291	2015-02-07	cif/ Adding structures of 4085461, 4085462, 4085463, 4085464, 4085465 via cif-deposit CGI script.	4085461.cif