Crystallography Open Database

Information card for entry 4115584

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Structure parameters

Formula	C38 H50 Cl N4 Na O6
Calculated formula	C38 H50 Cl N4 Na O6
SMILES	Cl[Na]123[O]4CCN5CC[O]3CC[O]2CCN(CC[O]1CC4)Cc1cc(NC(=O)c2cc(C(=O)Nc3cc(C5)ccc3)cc(c2)C(C)(C)C)ccc1
Title of publication	Selective Recognition of an Alkali Halide Contact Ion-Pair
Authors of publication	Joseph M. Mahoney; Alicia M. Beatty; Bradley D. Smith
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	5847 - 5848
a	23.818 ± 0.002 Å
b	11.9742 ± 0.0012 Å
c	26.727 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7622.6 ± 1.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4115584.cif
178926	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/55.	4115584.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115584.cif
69176	2012-12-03	cif/ Adding structures of 4115584 via cif-deposit CGI script.	4115584.cif