Crystallography Open Database

Information card for entry 7217014

Preview

Coordinates	7217014.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-bis(1-uracilyl)-propan-2-one
Formula	C11 H10 N4 O5
Calculated formula	C11 H10 N4 O5
Title of publication	Synthesis and supramolecular assembly of 1,3-bis(1′-uracilyl)-2-propanone
Authors of publication	Roviello, Giovanni N.; Roviello, Giuseppina; Musumeci, Domenica; Capasso, Domenica; Di Gaetano, Sonia; Costanzo, Michele; Pedone, Carlo
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	54
Pages of publication	28691
a	15.061 ± 0.005 Å
b	4.938 ± 0.002 Å
c	20.805 ± 0.003 Å
α	90°
β	130.93 ± 0.02°
γ	90°
Cell volume	1169 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1173
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.2209
Weighted residual factors for all reflections included in the refinement	0.2947
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
180501 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/70.	7217014.cif
171772	2015-12-31	cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries.	7217014.cif
118937	2014-07-03	cif/ Adding structures of 7217014 via cif-deposit CGI script.	7217014.cif