Crystallography Open Database

Information card for entry 7126802

Preview

Coordinates	7126802.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-dimethylcyclohepta[d]imidazole-1,3-diium-trifluoromethanesulfonate
Formula	C12 H12 F6 N2 O6 S2
Calculated formula	C12 H12 F6 N2 O6 S2
SMILES	S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[N+]1(=C[N+](C)=C2C1=CC=CC=C2)C
Title of publication	A tropylium annulated N-heterocyclic carbene.
Authors of publication	Appel, Sebastian; Brüggemann, Peter; Ganter, Christian
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	63
Pages of publication	9020 - 9023
a	6.8205 ± 0.0004 Å
b	12.3993 ± 0.0007 Å
c	21.2683 ± 0.0012 Å
α	90°
β	90.48 ± 0.003°
γ	90°
Cell volume	1798.58 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0775
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.2063
Weighted residual factors for all reflections included in the refinement	0.2092
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255952 (current)	2020-09-06	cif/ Updating files of 7126798, 7126799, 7126800, 7126801, 7126802, 7126803 Original log message: Adding full bibliography for 7126798--7126803.cif.	7126802.cif
253644	2020-07-02	cif/ Adding structures of 7126798, 7126799, 7126800, 7126801, 7126802, 7126803 via cif-deposit CGI script.	7126802.cif