Crystallography Open Database

Information card for entry 7039620

Preview

Coordinates	7039620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H24 Fe O4 P2
Calculated formula	C32 H24 Fe O4 P2
SMILES	[FeH]12([P](Oc3c2c(ccc3)O[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(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	9.602 ± 0.0005 Å
b	9.7605 ± 0.0006 Å
c	17.4387 ± 0.0011 Å
α	94.786 ± 0.003°
β	102.709 ± 0.003°
γ	106.046 ± 0.002°
Cell volume	1513.96 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0505
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	7039620.cif
183870	2016-06-23	cif/ Adding structures of 7039619, 7039620, 7039621, 7039622, 7039623, 7039624, 7039625 via cif-deposit CGI script.	7039620.cif