Crystallography Open Database

Information card for entry 1558072

Preview

Coordinates	1558072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N2 O4 Re
Calculated formula	C15 H19 N2 O4 Re
SMILES	[Re]12(Oc3ccccc3C[N]1(CC[N]2(C)C)C)(C#[O])(C#[O])C#[O]
Title of publication	N,N,O-Coordinated tricarbonylrhenium precatalysts for the aerobic deoxydehydration of diols and polyols
Authors of publication	Li, Jing; Lutz, Martin; Klein Gebbink, Robertus J. M.
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	11
Pages of publication	3782 - 3788
a	14.6069 ± 0.0006 Å
b	8.871 ± 0.0004 Å
c	12.0927 ± 0.0008 Å
α	90°
β	90.801 ± 0.003°
γ	90°
Cell volume	1566.79 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
257219 (current)	2020-10-06	cif/ Updating files of 1558072, 1558073, 1558074 Original log message: Adding full bibliography for 1558072--1558074.cif.	1558072.cif
253767	2020-07-06	cif/ Updating files of 1558072, 1558073, 1558074 Original log message: Adding full bibliography for 1558072--1558074.cif.	1558072.cif
252151	2020-05-19	cif/ Adding structures of 1558072, 1558073, 1558074 via cif-deposit CGI script.	1558072.cif