Crystallography Open Database

Information card for entry 1504160

Preview

Coordinates	1504160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H60 I2 N14 O13
Calculated formula	C46 H60 I2 N14 O13
SMILES	[I-].[I-].O=C1N2C3N(C(=O)N4C3N1CN1C(=O)N3C5N(C(=O)N(C15)C4)CN1C(=O)N4C5N(C(=O)N(C15)C3)Cc1ccccc1C4)Cc1c(cccc1)C2.[n+]1(ccc(cc1)/C=C/c1cc[n+](cc1)C)C.O.O.O.O.O.O.O
Title of publication	Glycoluril trimers: selective synthesis and supramolecular properties.
Authors of publication	Stancl, Marek; Hodan, Martin; Sindelar, Vladimir
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	18
Pages of publication	4184 - 4187
a	14.5007 ± 0.0015 Å
b	13.3573 ± 0.0006 Å
c	27.3613 ± 0.0012 Å
α	90°
β	93.266 ± 0.007°
γ	90°
Cell volume	5291 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504160.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504160.cif
39422	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504158, 1504159, 1504160, 1504161, 1504162 via cif-deposit CGI script.	1504160.cif