Crystallography Open Database

Information card for entry 1554766

Preview

Coordinates	1554766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H78 Cl2 N4 O16
Calculated formula	C60 H78 Cl2 N4 O16
SMILES	c1cccc[n+]1CCC[C@@H]1c2cc([C@@H](c3c(O)cc(c(c3)[C@H](CCC[n+]3ccccc3)c3cc([C@H](CCC[n+]4ccccc4)c4cc1c(O)cc4O)c(O)cc3O)O)CCC[n+]1ccccc1)c(O)cc2O.[Cl-].[Cl-].O.O.O.O.O.O.O.O
Title of publication	Binding properties and supramolecular polymerization of a water-soluble resorcin[4]arene
Authors of publication	Jordan, Jacobs H.; Wishard, Anthony; Mague, Joel T.; Gibb, Bruce C.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	8
Pages of publication	1236
a	15.267 ± 0.009 Å
b	19.087 ± 0.01 Å
c	24.39 ± 0.015 Å
α	87.94 ± 0.03°
β	83.839 ± 0.018°
γ	73.08 ± 0.02°
Cell volume	6760 ± 7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.1896
Residual factor for significantly intense reflections	0.1646
Weighted residual factors for significantly intense reflections	0.4164
Weighted residual factors for all reflections included in the refinement	0.4366
Goodness-of-fit parameter for all reflections included in the refinement	2.916
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
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1554766.cif
238108	2019-11-24	cif/ Adding structures of 1554766 via cif-deposit CGI script.	1554766.cif