Crystallography Open Database

Information card for entry 7715953

Preview

Coordinates	7715953.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-butyl-2,4,5-trifluoro-N,N-dimethylbenzenaminiumtetrakis(perfluorophenyl)borate
Formula	C35 H16 B F23 N2
Calculated formula	C35 H16 B F23 N2
SMILES	c1(c(F)c(c(F)c(F)n1)CCCC)[NH+](C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	On the mechanism of sp<sup>2</sup> C-H borylation using <i>ortho-N</i>-substituted pyridinium cations.
Authors of publication	Slesarchuk, Nikita; Ma, Enlu; Miranda-Pizarro, Juan; Heikkinen, Sami; Schollmeyer, Dieter; Nieger, Martin; Vasko, Petra; Repo, Timo
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	22
Pages of publication	9590 - 9595
a	20.8363 ± 0.0009 Å
b	11.7036 ± 0.0004 Å
c	14.1501 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3450.6 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
293011 (current)	2024-07-05	cif/ Updating files of 7715953 Original log message: Adding full bibliography for 7715953.cif.	7715953.cif
291744	2024-05-07	cif/ Adding structures of 7715953 via cif-deposit CGI script.	7715953.cif