Crystallography Open Database

Information card for entry 4515582

Preview

Coordinates	4515582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H40 N3 O2 P2 Re
Calculated formula	C25 H40 N3 O2 P2 Re
SMILES	[ReH]12([P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)(C#[O])C#[O].c1ccccc1
Title of publication	Chemoselective Hydrogenation of Aldehydes under Mild, Base-Free Conditions: Manganese Outperforms Rhenium.
Authors of publication	Glatz, Mathias; Stöger, Berthold; Himmelbauer, Daniel; Veiros, Luis F.; Kirchner, Karl
Journal of publication	ACS catalysis
Year of publication	2018
Journal volume	8
Journal issue	5
Pages of publication	4009 - 4016
a	10.1881 ± 0.0007 Å
b	13.7426 ± 0.0011 Å
c	20.6392 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2889.7 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for significantly intense reflections	1.18
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
225733 (current)	2019-11-10	cif/ Adding structures of 4515582 via cif-deposit CGI script.	4515582.cif