Crystallography Open Database

Information card for entry 4027764

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Coordinates	4027764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 N12 O6
Calculated formula	C15 H24 N12 O6
Title of publication	Glycoluril Dimer Isomerization under Aqueous Acidic Conditions Related to Cucurbituril Formation
Authors of publication	Marek Stancl; Zuzana Gargulakova; Vladimir Sindelar
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10945 - 10948
a	15.4616 ± 0.001 Å
b	8.4839 ± 0.0006 Å
c	14.5911 ± 0.001 Å
α	90°
β	100.587 ± 0.006°
γ	90°
Cell volume	1881.4 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0526
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178456 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027764.cif
81850	2013-04-17	cif/ Adding structures of 4027764 via cif-deposit CGI script.	4027764.cif