Crystallography Open Database

Information card for entry 1559029

Preview

Coordinates	1559029.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[ReH7(Bpin)3][K(18c6)(DME)]
Formula	C34 H77 B3 K O14 Re
Calculated formula	C34 H77 B3 K O14 Re
SMILES	[B]12([H][ReH3]4(B3OC(C)(C)C(O3)(C)C)([H]1)[H][B]1([H]4)OC(C(O1)(C)C)(C)C)OC(C(O2)(C)C)(C)C.[K]123456([O]7CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC7)[O](C)CC[O]6C
Title of publication	Synthesis and structures of anionic rhenium polyhydride complexes of boron‒hydride ligands and their application in catalysis
Authors of publication	Donnelly, Liam J.; Parsons, Simon; Morrison, Carole A.; Thomas, Stephen P.; Love, Jason B.
Journal of publication	Chemical Science
Year of publication	2020
a	13.716 ± 0.0014 Å
b	23.102 ± 0.002 Å
c	14.7725 ± 0.0015 Å
α	90°
β	91.81 ± 0.003°
γ	90°
Cell volume	4678.6 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
256286 (current)	2020-09-10	cif/ Adding structures of 1559028, 1559029 via cif-deposit CGI script.	1559029.cif