Crystallography Open Database

Information card for entry 1554756

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Structure parameters

Formula	C26 H23 B F4 N2 O2
Calculated formula	C26 H23 B F4 N2 O2
SMILES	c1(ccc(cc1)[n+]1c(c2ccccc2)c(CC)c(c2ccccc2)c(C)c1)N(=O)=O.[B](F)(F)(F)[F-]
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	12.2068 ± 0.0019 Å
b	13.731 ± 0.002 Å
c	14.626 ± 0.002 Å
α	90°
β	99.027 ± 0.003°
γ	90°
Cell volume	2421.1 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1044
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1851
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554756.cif
238104	2019-11-24	cif/ Adding structures of 1554756 via cif-deposit CGI script.	1554756.cif