Crystallography Open Database

Information card for entry 1568034

Preview

Coordinates	1568034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 B Br F4 N4 O
Calculated formula	C17 H16 B Br F4 N4 O
SMILES	Brc1c(nccc1)[C@H](O)c1n(nc2[n+]1CCC2)c1ccccc1.[B](F)(F)(F)[F-]
Title of publication	Rate and equilibrium constants for the addition of triazolium salt derived N-heterocyclic carbenes to heteroaromatic aldehydes.
Authors of publication	Duan, Zhuan; Young, Claire M.; Zhu, Jiayun; Slawin, Alexandra M. Z.; O'Donoghue, AnnMarie C; Smith, Andrew D.
Journal of publication	Chemical science
Year of publication	2022
Journal volume	14
Journal issue	1
Pages of publication	162 - 170
a	9.7229 ± 0.0006 Å
b	11.8712 ± 0.0008 Å
c	15.4592 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1784.3 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.0626
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281337 (current)	2023-03-04	cif/ Updating files of 1568034 Original log message: Adding full bibliography for 1568034.cif.	1568034.cif
279670	2022-12-02	cif/ Adding structures of 1568034 via cif-deposit CGI script.	1568034.cif