Crystallography Open Database

Information card for entry 2022611

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Structure parameters

Chemical name	<i>fac</i>-Tricarbonyl(3,5,7-tribromotropolonato-κ^2^<i>O</i>,<i>O</i>')(triphenylphosphane-κ<i>P</i>)rhenium(I)
Formula	C28 H17 Br3 O5 P Re
Calculated formula	C28 H17 Br3 O5 P Re
SMILES	[Re]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(OC2=C(Br)C=C(Br)C=C(C2=[O]1)Br)(C#[O])(C#[O])C#[O]
Title of publication	Crystal and molecular structures of <i>fac</i>-[Re(Bid)(PPh~3~)(CO)~3~] [Bid is tropolone (TropH) and tribromotropolone (TropBr~3~H)]
Authors of publication	Schutte-Smith, Marietjie; Visser, Hendrik Gideon
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	6
a	8.5413 ± 0.0012 Å
b	8.7024 ± 0.0013 Å
c	20.376 ± 0.003 Å
α	102.221 ± 0.005°
β	93.891 ± 0.005°
γ	109.093 ± 0.005°
Cell volume	1383.3 ± 0.4 Å³
Cell temperature	104 ± 2 K
Ambient diffraction temperature	104 ± 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	0.0394
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
275501 (current)	2022-05-18	cif/ hkl/ Adding structures of 2022610, 2022611 via cif-deposit CGI script.	2022611.cif 2022611.hkl