Crystallography Open Database

Information card for entry 7207688

7207687 << 7207688 >> 7207689

Preview

Coordinates	7207688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H28 N4 O5 Si
Calculated formula	C7 H9 N4 O2
SMILES	O=c1nc([nH]c(C)c1)NC(=O)NC
Title of publication	Investigation on the vibrational and structural properties of a self-structured bridged silsesquioxane.
Authors of publication	Creff, Gaëlle; Arrachart, Guilhem; Hermet, Patrick; Wadepohl, Hubert; Almairac, Robert; Maurin, David; Sauvajol, Jean-Louis; Carcel, Carole; Moreau, Joël J E; Dieudonné, Philippe; Man, Michel Wong Chi; Bantignies, Jean-Louis
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	5672 - 5679
a	35.463 ± 0.003 Å
b	35.463 ± 0.003 Å
c	7.8005 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	8495.8 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1664
Residual factor for significantly intense reflections	0.1302
Weighted residual factors for significantly intense reflections	0.3633
Weighted residual factors for all reflections included in the refinement	0.3893
Goodness-of-fit parameter for all reflections included in the refinement	1.305
Diffraction radiation probe	x-ray
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
180407 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/76.	7207688.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207688.cif
52068	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207687, 7207688 via cif-deposit CGI script.	7207688.cif