Crystallography Open Database

Information card for entry 4003324

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Structure parameters

Chemical name	2-mesityl-3-methyl-1-(4-methylbenzyl)-1H-benzimidazolium iodide hemihydrate
Formula	C25 H28 I N2 O0.5
Calculated formula	C25 H28 I N2 O0.5
SMILES	[I-].O.n1(C)c([n+](Cc2ccc(cc2)C)c2ccccc12)c1c(cc(cc1C)C)C
Title of publication	Simultaneous, Synergistic Control of Ion Exchange Capacity and Cross-Linking of Sterically-Protected Poly(benzimidazolium)s
Authors of publication	Weissbach, Thomas; Wright, Andrew G.; Peckham, Timothy J.; Sadeghi Alavijeh, Alireza; Pan, Vivian; Kjeang, Erik; Holdcroft, Steven
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	21
Pages of publication	8060
a	36.821 ± 0.003 Å
b	7.8463 ± 0.0007 Å
c	16.111 ± 0.0014 Å
α	90°
β	99.967 ± 0.001°
γ	90°
Cell volume	4584.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0303
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4003324.cif
231517	2019-11-22	cif/ Adding structures of 4003324 via cif-deposit CGI script.	4003324.cif