Crystallography Open Database

Information card for entry 4502998

Preview

Coordinates	4502998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 Cl2 Mg N24 O32
Calculated formula	C36 H46 Cl2 Mg N24 O31.528
Title of publication	Solid-State Supramolecular Assemblies of Tryptophan and Tryptamine with Cucurbit[6]Uril
Authors of publication	Danylyuk, Oksana; Fedin, Vladimir P.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	2
Pages of publication	550
a	12.7202 ± 0.0002 Å
b	15.9032 ± 0.0003 Å
c	30.5436 ± 0.0007 Å
α	90°
β	93.2058 ± 0.001°
γ	90°
Cell volume	6169.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0872
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1826
Weighted residual factors for all reflections included in the refinement	0.1916
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
179560 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/29.	4502998.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502998.cif
37816	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502998, 4502999, 4503000 via cif-deposit CGI script.	4502998.cif