Crystallography Open Database

Information card for entry 7039625

Preview

Coordinates	7039625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H33 Fe N O3 P2
Calculated formula	C20 H33 Fe N O3 P2
SMILES	[FeH]12([P](C(C)C)(C(C)C)Oc3c2c(N[P]1(C(C)C)C(C)C)ccc3)(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	14.5737 ± 0.0008 Å
b	10.2765 ± 0.0006 Å
c	16.2121 ± 0.0009 Å
α	90°
β	112.126 ± 0.003°
γ	90°
Cell volume	2249.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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.	7039625.cif
183870	2016-06-23	cif/ Adding structures of 7039619, 7039620, 7039621, 7039622, 7039623, 7039624, 7039625 via cif-deposit CGI script.	7039625.cif