Crystallography Open Database

Information card for entry 1572799

Preview

Coordinates	1572799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6.04 H31 B30.96
Calculated formula	C6.04 H31 B30.96
Title of publication	Structure-constraint induced increase in Lewis acidity of tris(<i>ortho</i>-carboranyl)borane and selective complexation with Bestmann ylides.
Authors of publication	Xiang, Libo; Wang, Junyi; Matler, Alexander; Ye, Qing
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	43
Pages of publication	17944 - 17949
a	21.64 ± 0.004 Å
b	16.954 ± 0.003 Å
c	6.7999 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2494.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~2,3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
296376 (current)	2024-12-06	cif/ Updating files of 1572799, 1572800, 1572801, 1572802 Original log message: Adding full bibliography for 1572799--1572802.cif.	1572799.cif
295064	2024-10-05	cif/ Adding structures of 1572799, 1572800, 1572801, 1572802 via cif-deposit CGI script.	1572799.cif