Crystallography Open Database

Information card for entry 4108212

Preview

Coordinates	4108212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 N6 O18
Calculated formula	C36 H30 N6 O18
SMILES	O=N(=O)c1ccc(C(=O)OCc2c(c(c(c(c2CC)COC(=O)c2c(N(=O)=O)cc(N(=O)=O)cc2)CC)COC(=O)c2ccc(N(=O)=O)cc2N(=O)=O)CC)c(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	5.6949 ± 0.0012 Å
b	19.833 ± 0.004 Å
c	33.883 ± 0.007 Å
α	84.106 ± 0.004°
β	85.278 ± 0.005°
γ	81.873 ± 0.005°
Cell volume	3759.6 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.109
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	4108212.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108212.cif
56549	2012-05-11	cif/ Adding structures of 4108212 via cif-deposit CGI script.	4108212.cif