Crystallography Open Database

Information card for entry 4128105

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Structure parameters

Formula	C15 H27 N5
Calculated formula	C15 H27 N5
SMILES	N1C(CCC2(C)C1=[NH+]C(CC2)(C)C)(C)C.[n-]1ncnc1
Title of publication	Taming Ambident Triazole Anions: Regioselective Ion Pairing Catalyzes Direct N-Alkylation with Atypical Regioselectivity.
Authors of publication	Dale, Harvey J. A.; Hodges, George R.; Lloyd-Jones, Guy C
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	17
Pages of publication	7181 - 7193
a	13.4569 ± 0.0004 Å
b	12.842 ± 0.0005 Å
c	9.2876 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1605.02 ± 0.1 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4128105.cif
221235	2019-11-03	cif/ Adding structures of 4128105 via cif-deposit CGI script.	4128105.cif