Crystallography Open Database

Information card for entry 4087038

Preview

Coordinates	4087038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H36 K N2 O11 Re
Calculated formula	C29 H36 K N2 O11 Re
SMILES	[Re]12([O]3[K]45678([O]=C3C(N2c2ccc(cc2)C)c2[n]1cccc2)[O]1CC[O]8CC[O]7CC[O]4CC[O]5CC[O]6CC1)(C#[O])(C#[O])C#[O]
Title of publication	Rhenium(I) Triscarbonyl Complexes with Redox-Active Amino- and Iminopyridine Ligands: Metal‒Ligand Cooperation as Trigger for the Reversible Binding of CO2 via a Dearmomatization/Rearomatization Reaction Sequence
Authors of publication	Stichauer, Rasmus; Helmers, Arne; Bremer, Jennifer; Rohdenburg, Markus; Wark, André; Lork, Enno; Vogt, Matthias
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	4
Pages of publication	839
a	9.0036 ± 0.0002 Å
b	15.8691 ± 0.0004 Å
c	22.8729 ± 0.0006 Å
α	90°
β	94.665 ± 0.001°
γ	90°
Cell volume	3257.23 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.167
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193609 (current)	2017-03-04	cif/ Updating files of 4087036, 4087037, 4087038 Original log message: Adding full bibliography for 4087036--4087038.cif.	4087038.cif
191901	2017-02-08	cif/ Adding structures of 4087036, 4087037, 4087038 via cif-deposit CGI script.	4087038.cif