Crystallography Open Database

Information card for entry 4108211

Preview

Coordinates	4108211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 N6 O21 S3
Calculated formula	C36 H30 N6 O18
SMILES	O=N(=O)c1cc(C(=O)OCc2c(c(c(c(c2CC)COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)CC)COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)CC)cc(N(=O)=O)c1
Title of publication	Solution Phase Measurement of Both Weak σ and C-H...X-Hydrogen Bonding Interactions in Synthetic Anion Receptors
Authors of publication	Orion B. Berryman; Aaron C. Sather; Benjamin P. Hay; Jeffrey S. Meisner; Darren W. Johnson
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	10895 - 10897
a	28.272 ± 0.012 Å
b	5.075 ± 0.002 Å
c	37.126 ± 0.015 Å
α	90°
β	110.669 ± 0.007°
γ	90°
Cell volume	4984 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1736
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.2289
Weighted residual factors for all reflections included in the refinement	0.2637
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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
178828 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/82.	4108211.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108211.cif
56548	2012-05-11	cif/ Adding structures of 4108211 via cif-deposit CGI script.	4108211.cif