Crystallography Open Database

Information card for entry 4128420

Preview

Coordinates	4128420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H60 B2 K2 O12
Calculated formula	C36 H60 B2 K2 O12
SMILES	[BH2]1c2ccccc2[BH2]c2c1cccc2.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
Title of publication	Dual Role of Doubly Reduced Arylboranes as Dihydrogen- and Hydride-Transfer Catalysts.
Authors of publication	von Grotthuss, Esther; Prey, Sven E.; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	14
Pages of publication	6082 - 6091
a	22.959 ± 0.002 Å
b	9.4933 ± 0.0008 Å
c	18.771 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4091.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	55
Hermann-Mauguin space group symbol	P b a m
Hall space group symbol	-P 2 2ab
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	0.872
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
221533 (current)	2019-11-03	cif/ Adding structures of 4128413, 4128414, 4128415, 4128416, 4128417, 4128418, 4128419, 4128420, 4128421, 4128422, 4128423, 4128424 via cif-deposit CGI script.	4128420.cif