Crystallography Open Database

Information card for entry 1558074

Preview

Coordinates	1558074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 N3 O6 Re
Calculated formula	C15 H18 N3 O6 Re
SMILES	[Re]12(Oc3ccc(N(=O)=O)cc3C[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	8.90063 ± 0.00016 Å
b	11.9803 ± 0.0003 Å
c	31.8099 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3391.96 ± 0.13 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0403
Weighted residual factors for all reflections included in the refinement	0.0443
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	1558074.cif
253767	2020-07-06	cif/ Updating files of 1558072, 1558073, 1558074 Original log message: Adding full bibliography for 1558072--1558074.cif.	1558074.cif
252151	2020-05-19	cif/ Adding structures of 1558072, 1558073, 1558074 via cif-deposit CGI script.	1558074.cif