Crystallography Open Database

Information card for entry 7115997

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Structure parameters

Formula	C18 H42 N5 O1.5
Calculated formula	C18 H42 N5 O1.5
SMILES	C(CCCCCCCC[NH3+])CCCCCCC.c1([n-]nnn1)C.O.O
Title of publication	Dual-responsive two-component supramolecular gels for self-healing materials and oil spill recovery
Authors of publication	Liwei Yan; Guangzhe Li; Zhongbin Ye; Feng Tian; Shihong Zhang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	14839
a	7.2825 ± 0.0001 Å
b	14.9699 ± 0.0002 Å
c	42.2469 ± 0.0008 Å
α	90°
β	93.473 ± 0.002°
γ	90°
Cell volume	4597.23 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.2078
Weighted residual factors for all reflections included in the refinement	0.2185
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115997.cif
182989	2016-05-17	Fixing some Z values and formulae	7115997.cif
180273	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59.	7115997.cif
128762	2014-12-15	cif/ Adding structures of 7115997 via cif-deposit CGI script.	7115997.cif