Crystallography Open Database

Information card for entry 1568181

Preview

Coordinates	1568181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H54 B4 Na2 O8
Calculated formula	C32 H54 B4 Na2 O8
SMILES	[Na]1([O]2[B]([B@H]3c4c(cccc4)[B@H](B4OC(C([O]4[Na]4[O](C)CC[O]4C)(C)C)(C)C)c4c3cccc4)OC(C2(C)C)(C)C)[O](C)CC[O]1C
Title of publication	Multifaceted behavior of a doubly reduced arylborane in B-H-bond activation and hydroboration catalysis.
Authors of publication	Prey, Sven E.; Herok, Christoph; Fantuzzi, Felipe; Bolte, Michael; Lerner, Hans-Wolfram; Engels, Bernd; Wagner, Matthias
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	4
Pages of publication	849 - 860
a	9.5043 ± 0.0006 Å
b	10.1028 ± 0.0007 Å
c	11.4194 ± 0.0008 Å
α	84.951 ± 0.005°
β	81.475 ± 0.005°
γ	62.613 ± 0.005°
Cell volume	962.59 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
281359 (current)	2023-03-04	cif/ Updating files of 1568181, 1568182, 1568183, 1568184, 1568185, 1568186, 1568187, 1568188, 1568189 Original log message: Adding full bibliography for 1568181--1568189.cif.	1568181.cif
280021	2022-12-24	cif/ Adding structures of 1568181, 1568182, 1568183, 1568184, 1568185, 1568186, 1568187, 1568188, 1568189 via cif-deposit CGI script.	1568181.cif