Crystallography Open Database

Information card for entry 1549350

Preview

Structure parameters

Chemical name	1,3-Bis(2,6-diisopropylphenyl)imidazolium perchlorate
Formula	C27 H37 Cl N2 O4
Calculated formula	C27 H37 Cl N2 O4
SMILES	Cl(=O)(=O)(=O)[O-].n1(c[n+](cc1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	1,3-Bis(2,6-diisopropylphenyl)imidazolium perchlorate
Authors of publication	Minaker, Samuel A.; Wang, Ruiyao; Aquino, Manuel A. S.
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	4
Pages of publication	x180516
a	11.0729 ± 0.0012 Å
b	12.6284 ± 0.0013 Å
c	19.6141 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2742.7 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
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	0.0844
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549350.cif 1549350.hkl
207581	2018-04-30	cif/ hkl/ Adding structures of 1549350 via cif-deposit CGI script.	1549350.cif 1549350.hkl