Crystallography Open Database

Information card for entry 7157355

Preview

Coordinates	7157355.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	166-B.HI half dichloromethane solvate
Formula	C19.5 H26 Cl I N2
Calculated formula	C19.5 H26 Cl I N2
Title of publication	The pK<sub>a</sub> values of N-aryl imidazolinium salts, their higher homologues, and formamidinium salts in dimethyl sulfoxide.
Authors of publication	Konstandaras, Nicholas; Dunn, Michelle H.; Luis, Ena T.; Cole, Marcus L.; Harper, Jason B.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	10
Pages of publication	1910 - 1917
a	16.678 ± 0.0005 Å
b	26.824 ± 0.0008 Å
c	11.0601 ± 0.0003 Å
α	90°
β	124.701 ± 0.001°
γ	90°
Cell volume	4067.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
250358 (current)	2020-04-05	cif/ Updating files of 7157354, 7157355 Original log message: Adding full bibliography for 7157354--7157355.cif.	7157355.cif
248260	2020-02-18	cif/ Adding structures of 7157354, 7157355 via cif-deposit CGI script.	7157355.cif