Crystallography Open Database

Information card for entry 4116417

Preview

Coordinates	4116417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 N4 O4
Calculated formula	C32 H44 N4 O4
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	18.0798 ± 0.0009 Å
b	12.1004 ± 0.0006 Å
c	14.5384 ± 0.0007 Å
α	90°
β	110.213 ± 0.001°
γ	90°
Cell volume	2984.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178935 (current)	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.	4116417.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116417.cif
71035	2013-01-16	cif/ Adding structures of 4116417 via cif-deposit CGI script.	4116417.cif