Crystallography Open Database

Information card for entry 7155595

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Structure parameters

Formula	C35 H47 N2 O13
Calculated formula	C35 H47 N2 O13
Title of publication	Synthetic water soluble di-/tritopic molecular receptors exhibiting Ca2+/Mg2+ exchange
Authors of publication	Lavie-Cambot, Aurélie; Tron, Arnaud; Ducrot, Aurelien; Castet, Frederic; Kauffmann, Brice; Beauté, Louis; Allouchi, Hassan; Pozzo, Jean-Luc; Bonnet, Célia; McClenaghan, Nathan D.
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	12.0268 ± 0.0004 Å
b	13.3697 ± 0.0006 Å
c	13.7604 ± 0.0005 Å
α	105.516 ± 0.003°
β	103.403 ± 0.003°
γ	112.129 ± 0.004°
Cell volume	1832.72 ± 0.16 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155595.cif
195776	2017-04-26	cif/ Adding structures of 7155594, 7155595 via cif-deposit CGI script.	7155595.cif