Crystallography Open Database

Information card for entry 7133431

Preview

Coordinates	7133431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 B F3 N O
Calculated formula	C15 H11 B F3 N O
Title of publication	Harnessing reductive BF<sub>2</sub>-complexation <i>via</i> Ru(II)-catalyzed N-O cleavage of isoxazoles.
Authors of publication	Panigrahi, Pritishree; Ghosh, Subhendu; Khandelia, Tamanna; Tripathi, Gyanesh; Mandal, Raju; Patel, Bhisma K.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	68
Pages of publication	9109 - 9112
a	9.3925 ± 0.0017 Å
b	12.469 ± 0.002 Å
c	11.765 ± 0.002 Å
α	90°
β	106.136 ± 0.005°
γ	90°
Cell volume	1323.6 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0404
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
294441 (current)	2024-09-06	cif/ Updating files of 7133431 Original log message: Adding full bibliography for 7133431.cif.	7133431.cif
293596	2024-07-31	cif/ Adding structures of 7133431 via cif-deposit CGI script.	7133431.cif