Crystallography Open Database

Information card for entry 4087916

Preview

Coordinates	4087916.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DS-23
Formula	C18 H18 F3 N2 O3 P S
Calculated formula	C18 H18 F3 N2 O3 P S
SMILES	P(c1[n+](cn(c1)C)C)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	1,3-Dimethyl-4-(diphenylphosphino)imidazolium Triflate: A Functionalized Ionic Liquid with Ambivalent Coordination Capability
Authors of publication	Ruiz, Javier; Mesa, Alejandro F.; Sol, Daniel
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5129
a	9.4819 ± 0.0004 Å
b	33.8725 ± 0.0015 Å
c	12.045 ± 0.0006 Å
α	90°
β	90.012 ± 0.002°
γ	90°
Cell volume	3868.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0737
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
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
237121 (current)	2019-11-24	cif/ Adding structures of 4087916, 4087917, 4087918 via cif-deposit CGI script.	4087916.cif