Crystallography Open Database

Information card for entry 7053698

Preview

Coordinates	7053698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H40 N8 O5 S2
Calculated formula	C29 H40 N8 O5 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	12.8416 ± 0.001 Å
b	8.7033 ± 0.0007 Å
c	13.7476 ± 0.0011 Å
α	90°
β	96.649 ± 0.002°
γ	90°
Cell volume	1526.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	7053698.cif
96559	2014-01-29	cif/ Adding structures of 7053696, 7053697, 7053698 via cif-deposit CGI script.	7053698.cif