Crystallography Open Database

Information card for entry 2021529

2021528 << 2021529 >> 2021530

Preview

Coordinates	2021529.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetraethylammonium <i>fac</i>-(benzhydroxamato-κ^2^<i>O</i>,<i>O</i>')bromidotricarbonylrhenate(I)
Formula	C18 H26 Br N2 O5 Re
Calculated formula	C18 H26 Br N2 O5 Re
SMILES	C(#[O])[Re]1(C#[O])(C#[O])([O]=C(c2ccccc2)NO1)Br.C(C)[N+](CC)(CC)CC
Title of publication	Structures of rhenium(I) complexes with 3-hydroxyflavone and benzhydroxamic acid as <i>O</i>,<i>O</i>'-bidentate ligands and confirmation of π-stacking by solid-state NMR spectroscopy
Authors of publication	Schutte-Smith, Marietjie; Roodt, Andreas; Alberto, Roger; Twigge, Linette; Visser, Hendrik Gideon; Kirsten, Leo; Koen, Renier
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	4
Pages of publication	378 - 387
a	9.6321 ± 0.0013 Å
b	9.8793 ± 0.0011 Å
c	12.826 ± 0.002 Å
α	95.806 ± 0.01°
β	108.52 ± 0.011°
γ	112.895 ± 0.007°
Cell volume	1030.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0221
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0494
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
214915 (current)	2019-05-03	cif/ Updating files of 2021529, 2021530, 2021531 Original log message: Adding full bibliography for 2021529--2021531.cif.	2021529.cif
213998	2019-03-06	cif/ hkl/ Adding structures of 2021529, 2021530, 2021531 via cif-deposit CGI script.	2021529.cif