Crystallography Open Database

Information card for entry 7157354

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Structure parameters

Common name	167-C.HI
Formula	C7.5 H8.5 I0.5 N
Calculated formula	C7.5 H8.5 I0.5 N
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	7.3978 ± 0.0004 Å
b	11.414 ± 0.0004 Å
c	17.0191 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1437.07 ± 0.11 Å³
Cell temperature	151 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0482
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157354.cif
250358	2020-04-05	cif/ Updating files of 7157354, 7157355 Original log message: Adding full bibliography for 7157354--7157355.cif.	7157354.cif
248260	2020-02-18	cif/ Adding structures of 7157354, 7157355 via cif-deposit CGI script.	7157354.cif