Crystallography Open Database

Information card for entry 7053696

Preview

Coordinates	7053696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 N8 O5.08 S2
Calculated formula	C27 H36 N8 O5.08333 S2
Title of publication	Enthalpy driven nitrate complexation by guanidinium-based macrocycles
Authors of publication	Blondeau, Pascal; Benet-Buchholz, Jordi; de Mendoza, Javier
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	5
Pages of publication	736
a	9.1246 ± 0.001 Å
b	20.319 ± 0.002 Å
c	47.951 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	8890.2 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.105
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.1644
Weighted residual factors for all reflections included in the refinement	0.1787
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
180090 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/36.	7053696.cif
96559	2014-01-29	cif/ Adding structures of 7053696, 7053697, 7053698 via cif-deposit CGI script.	7053696.cif