Crystallography Open Database

Information card for entry 4502999

Preview

Coordinates	4502999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H83 Cl2.5 N28 O25
Calculated formula	C58 H71 Cl2.544 N28 O25.234
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	31.3812 ± 0.0003 Å
b	31.3812 ± 0.0003 Å
c	14.7005 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	14476.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	80
Hermann-Mauguin space group symbol	I 41
Hall space group symbol	I 4bw
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	4502999.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502999.cif
37816	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502998, 4502999, 4503000 via cif-deposit CGI script.	4502999.cif