Crystallography Open Database

Information card for entry 1554765

Preview

Coordinates	1554765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 B F4 N2 O2
Calculated formula	C25 H21 B F4 N2 O2
SMILES	[B](F)(F)(F)[F-].O=N(=O)c1ccc([n+]2c(c(c(c3ccccc3)c(c2)C)C)c2ccccc2)cc1
Title of publication	Rhodium(III)-catalyzed vinylic C-H activation: a direct route toward pyridinium salts.
Authors of publication	Luo, Ching-Zong; Jayakumar, Jayachandran; Gandeepan, Parthasarathy; Wu, Yun-Ching; Cheng, Chien-Hong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	924 - 927
a	12.3471 ± 0.0004 Å
b	13.3272 ± 0.0004 Å
c	13.9786 ± 0.0005 Å
α	90°
β	98.588 ± 0.002°
γ	90°
Cell volume	2274.42 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1557
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
238107 (current)	2019-11-24	cif/ Adding structures of 1554765 via cif-deposit CGI script.	1554765.cif