Crystallography Open Database

Information card for entry 4503000

Preview

Coordinates	4503000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H62 Cl2 N28 O29
Calculated formula	C56 H62 Cl2 N28 O28.758
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	27.1196 ± 0.0006 Å
b	16.1001 ± 0.0004 Å
c	34.3202 ± 0.0007 Å
α	90°
β	97.7838 ± 0.0007°
γ	90°
Cell volume	14847.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1317
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for significantly intense reflections	0.2525
Weighted residual factors for all reflections included in the refinement	0.2867
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
179561 (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 4/50/30.	4503000.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503000.cif
37816	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502998, 4502999, 4503000 via cif-deposit CGI script.	4503000.cif