Crystallography Open Database

Information card for entry 7039623

Preview

Coordinates	7039623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 Fe2 O10 P2
Calculated formula	C30 H40 Fe2 O10 P2
SMILES	C(#[O])[Fe](C#[O])(C#[O])(C#[O])[P](C(C)(C)C)(C(C)(C)C)Oc1cccc(c1)O[P](C(C)(C)C)(C(C)(C)C)[Fe](C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Direct synthesis of dicarbonyl PCP-iron hydride complexes and catalytic dehydrogenative borylation of styrene.
Authors of publication	Jiang, Shi; Quintero-Duque, Samuel; Roisnel, Thierry; Dorcet, Vincent; Grellier, Mary; Sabo-Etienne, Sylviane; Darcel, Christophe; Sortais, Jean-Baptiste
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	27
Pages of publication	11101 - 11108
a	14.749 ± 0.002 Å
b	16.1056 ± 0.0019 Å
c	15.644 ± 0.002 Å
α	90°
β	113.242 ± 0.004°
γ	90°
Cell volume	3414.5 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0922
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
185406 (current)	2016-08-07	cif/ Updating files of 7039619, 7039620, 7039621, 7039622, 7039623, 7039624, 7039625 Original log message: Adding full bibliography for 7039619--7039625.cif.	7039623.cif
183870	2016-06-23	cif/ Adding structures of 7039619, 7039620, 7039621, 7039622, 7039623, 7039624, 7039625 via cif-deposit CGI script.	7039623.cif