Crystallography Open Database

Information card for entry 1568609

Preview

Coordinates	1568609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H49 B10 N O2
Calculated formula	C23 H49 B10 N O2
Title of publication	Synthesis of Disubstituted Carboxonium Derivatives of <i>Closo</i>-Decaborate Anion [2,6-B<sub>10</sub>H<sub>8</sub>O<sub>2</sub>CC<sub>6</sub>H<sub>5</sub>]<sup>-</sup>: Theoretical and Experimental Study.
Authors of publication	Klyukin, Ilya N.; Kolbunova, Anastasia V.; Novikov, Alexander S.; Nelyubin, Alexey V.; Zhdanov, Andrey P.; Kubasov, Alexey S.; Selivanov, Nikita A.; Bykov, Alexander Yu; Zhizhin, Konstantin Yu; Kuznetsov, Nikolay T.
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2023
Journal volume	28
Journal issue	4
Pages of publication	1757
a	10.2162 ± 0.0002 Å
b	15.0449 ± 0.0003 Å
c	19.1173 ± 0.0003 Å
α	90°
β	90.438 ± 0.001°
γ	90°
Cell volume	2938.28 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1295
Residual factor for significantly intense reflections	0.0966
Weighted residual factors for significantly intense reflections	0.2187
Weighted residual factors for all reflections included in the refinement	0.2385
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281646 (current)	2023-03-06	cif/ Adding structures of 1568609 via cif-deposit CGI script.	1568609.cif