Crystallography Open Database

Information card for entry 7053697

Preview

Coordinates	7053697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H38 N8 O5 S2
Calculated formula	C28 H38 N8 O5 S2
SMILES	S1C[C@@H]2[NH+]=C3N(CC2)CC[C@@H](N3)CSc2c(NC(=O)NCCCCCNC(=O)Nc3c1cccc3)cccc2.N(=O)(=O)[O-]
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	10.857 ± 0.0015 Å
b	12.4706 ± 0.0016 Å
c	12.9263 ± 0.0016 Å
α	98.088 ± 0.003°
β	112.786 ± 0.003°
γ	107.966 ± 0.003°
Cell volume	1465.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.2163
Weighted residual factors for all reflections included in the refinement	0.2213
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
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.	7053697.cif
96559	2014-01-29	cif/ Adding structures of 7053696, 7053697, 7053698 via cif-deposit CGI script.	7053697.cif