Crystallography Open Database

Information card for entry 4516266

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Structure parameters

Formula	C35.5 H53 N2 O9.5
Calculated formula	C35.5 H53 N2 O9.5
SMILES	c1(c(c(cc(c1)c1ccc(cc1)c1cc(c(c(c1)O)O)O)O)O)O.[N+](CCCC)(CCCC)(CCCC)CCCC.O=N(=O)[O-].O=C(C)C
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	13.963 ± 0.004 Å
b	18.833 ± 0.005 Å
c	14.46 ± 0.004 Å
α	90°
β	108.723 ± 0.006°
γ	90°
Cell volume	3601.3 ± 1.7 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.031
Weighted residual factors for all reflections	0.0792
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	0.9449
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.	4516266.cif
251896	2020-05-08	cif/4 Fixing Z values and formulae	4516266.cif
231217	2019-11-22	cif/ Adding structures of 4516263, 4516264, 4516265, 4516266, 4516267, 4516268, 4516269, 4516270 via cif-deposit CGI script.	4516266.cif