Crystallography Open Database

Information card for entry 8106388

Preview

Coordinates	8106388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 I N2 O1.5
Calculated formula	C20 H22 I N2 O1.5
SMILES	[I-].n1(c2cccc3cccc([n+](c1c1ccc(C)cc1)C)c23)C.O.O
Title of publication	Crystal structure of 1,3-dimethyl-2-(p-tolyl)-1H-perimidin-3-ium iodide 1.5 hydrate, C20H22IN2O1.5
Authors of publication	Yuan, Lin; Li, Zhong-Yan; Yuan, Xian-You; Zhang, Min
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	6
Pages of publication	1031 - 1032
a	38.828 ± 0.004 Å
b	9.5689 ± 0.0009 Å
c	26.186 ± 0.002 Å
α	90°
β	127.719 ± 0.001°
γ	90°
Cell volume	7696 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0473
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1058
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8106388.cif
279863	2022-12-13	cif/ Adding structures of 8106388 via cif-deposit CGI script.	8106388.cif