Crystallography Open Database

Information card for entry 4116418

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Structure parameters

Formula	C32 H44 I N4 Na O4
Calculated formula	C32 H44 I N4 Na O4
SMILES	c1c(CC[N]2([Na]34567)CC[O]3CC[O]4CC[N]5(CCc3c4ccccc4[nH]c3)CC[O]6CC[O]7CC2)c2ccccc2[nH]1.[I-]
Title of publication	Solution- and Solid-State Evidence for Alkali Metal Cation-π Interactions with Indole, the Side Chain of Tryptophan
Authors of publication	Stephen L. De Wall; Eric S. Meadows; Leonard J. Barbour; George W. Gokel
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	5613 - 5614
a	17.3841 ± 0.0009 Å
b	12.1395 ± 0.0006 Å
c	15.4777 ± 0.0008 Å
α	90°
β	91.854 ± 0.001°
γ	90°
Cell volume	3264.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4116418.cif
178935	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 4/11/64.	4116418.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116418.cif
71036	2013-01-16	cif/ Adding structures of 4116418 via cif-deposit CGI script.	4116418.cif