Crystallography Open Database

Information card for entry 2022689

2022688 << 2022689 >> 2022690

Preview

Coordinates	2022689.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,4,6-Trimethylpyrylium tetrafluoroborate
Formula	C8 H11 B F4 O
Calculated formula	C8 H11 B F4 O
SMILES	[B](F)(F)(F)[F-].Cc1cc([o+]c(c1)C)C
Title of publication	Quantitative insights into noncovalent interactions involving halogen and tetrel bonds in 2,4,6-trimethylpyrylium tetrafluoroborate
Authors of publication	Mandal, Koushik; Sarkar, Sounak; Ghosh, Peuli; Hathwar, Venkatesha R.; Chopra, Deepak
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	11
a	9.7906 ± 0.0005 Å
b	9.6859 ± 0.0005 Å
c	9.8673 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	935.72 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
278874 (current)	2022-10-29	cif/ hkl/ Adding structures of 2022689 via cif-deposit CGI script.	2022689.cif