Crystallography Open Database

Information card for entry 1547365

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Structure parameters

Formula	C64 H96 N6 O10 S2
Calculated formula	C64 H96 N6 O10 S2
SMILES	S(=O)(=O)([O-])CNC(=O)Nc1cc2c(cc1)cc1c(c2)cccc1.S(=O)(=O)([O-])CNC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Towards quantifying the role of hydrogen bonding within amphiphile self-association and resultant aggregate formation
Authors of publication	White, L. J.; Wells, N. J.; Blackholly, L. R.; Shepherd, H. J.; Wilson, B.; Bustone, G. P.; Runacres, T. J.; Hiscock, J. R.
Journal of publication	Chem. Sci.
Year of publication	2017
a	11.2916 ± 0.0013 Å
b	12.501 ± 0.0013 Å
c	23.9203 ± 0.0016 Å
α	88.359 ± 0.008°
β	86.588 ± 0.008°
γ	76.689 ± 0.01°
Cell volume	3279.6 ± 0.6 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2097
Residual factor for significantly intense reflections	0.1405
Weighted residual factors for significantly intense reflections	0.3336
Weighted residual factors for all reflections included in the refinement	0.3767
Goodness-of-fit parameter for all reflections included in the refinement	1.46
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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.	1547365.cif
201328	2017-09-27	cif/ Adding structures of 1547365, 1547366, 1547367, 1547368 via cif-deposit CGI script.	1547365.cif