Crystallography Open Database

Information card for entry 4513853

Preview

Coordinates	4513853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H38 Br Fe N3 O P2
Calculated formula	C20 H38 Br Fe N3 O P2
SMILES	[FeH]12(Br)([P](N(c3[n]2c(N([P]1(C(C)C)C(C)C)C)ccc3)C)(C(C)C)C(C)C)C#[O]
Title of publication	Highly Efficient and Selective Hydrogenation of Aldehydes: A Well-Defined Fe(II) Catalyst Exhibits Noble-Metal Activity.
Authors of publication	Gorgas, Nikolaus; Stöger, Berthold; Veiros, Luis F.; Kirchner, Karl
Journal of publication	ACS catalysis
Year of publication	2016
Journal volume	6
Journal issue	4
Pages of publication	2664 - 2672
a	11.7189 ± 0.001 Å
b	12.5863 ± 0.0011 Å
c	16.7721 ± 0.0014 Å
α	90°
β	99.602 ± 0.002°
γ	90°
Cell volume	2439.2 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0324
Weighted residual factors for all reflections included in the refinement	0.0334
Goodness-of-fit parameter for significantly intense reflections	1.23
Goodness-of-fit parameter for all reflections included in the refinement	1.17
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
186950 (current)	2016-10-05	cif/ Updating files of 4513853, 4513854 Original log message: Adding full bibliography for 4513853--4513854.cif.	4513853.cif
181418	2016-04-04	cif/ Updating files of 4513853, 4513854 Original log message: Adding full bibliography for 4513853--4513854.cif.	4513853.cif
179138	2016-03-23	cif/ Adding structures of 4513853, 4513854 via cif-deposit CGI script.	4513853.cif