Crystallography Open Database

Information card for entry 7048249

Preview

Coordinates	7048249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 B3 Cl3 F3 N3
Calculated formula	C18 H12 B3 Cl3 F3 N3
Title of publication	Thermal dehydrochlorination in the 4-fluoroaniline-trichloroborane system: identification of reactive intermediates involved in the formation of B,B',B''-trichloro-N,N',N''-tri((4-fluoro)phenyl)borazine.
Authors of publication	Hahn, Jennifer; Krieg, Matthias; Keck, Constanze; Maichle-Mössmer, Cäcilia; Fink, Reinhold F.; Bettinger, Holger F.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	48
Pages of publication	17304 - 17316
a	5.7426 ± 0.0002 Å
b	27.2822 ± 0.001 Å
c	13.212 ± 0.0005 Å
α	90°
β	101.99 ± 0.002°
γ	90°
Cell volume	2024.78 ± 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	0.0521
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
229726 (current)	2019-11-17	cif/ Updating files of 7048248, 7048249, 7048250 Original log message: Adding full bibliography for 7048248--7048250.cif.	7048249.cif
212189	2018-11-27	cif/ Adding structures of 7048248, 7048249, 7048250 via cif-deposit CGI script.	7048249.cif