Crystallography Open Database

Information card for entry 4516267

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Structure parameters

Formula	C34 H51 N O10 S
Calculated formula	C34 H51 N O10 S
SMILES	[N+](CCCC)(CCCC)(CCCC)CCCC.c1(c(c(cc(c1)c1ccc(cc1)c1cc(c(c(c1)O)O)O)O)O)O.S(=O)(=O)(O)[O-]
Title of publication	Layered 2D Sheetlike Supramolecular Polymers Formed by O–H···Anion Hydrogen Bonds
Authors of publication	White, Nicholas G.; Carta, Veronica; MacLachlan, Mark J.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	3
Pages of publication	1540
a	19.796 ± 0.004 Å
b	17.583 ± 0.004 Å
c	23.652 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	8233 ± 3 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
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	0.0605
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for all reflections	0.1297
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	0.9767
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516267.cif
251896	2020-05-08	cif/4 Fixing Z values and formulae	4516267.cif
231217	2019-11-22	cif/ Adding structures of 4516263, 4516264, 4516265, 4516266, 4516267, 4516268, 4516269, 4516270 via cif-deposit CGI script.	4516267.cif