Crystallography Open Database

Information card for entry 4109288

Preview

Coordinates	4109288.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H42 N6 O
Calculated formula	C32 H42 N6 O
SMILES	c1(c(c(c(c(c1CC)C/N=C/c1[nH]ccc1)CC)C/N=C/c1[nH]ccc1)CC)C/N=C/c1[nH]ccc1.OCC
Title of publication	Pyrrolic Tripodal Receptors Effectively Recognizing Monosaccharides. Affinity Assessment through a Generalized Binding Descriptor
Authors of publication	Cristina Nativi; Martina Cacciarini; Oscar Francesconi; Alberto Vacca; Gloriano Moneti; Andrea Ienco; Stefano Roelens
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	4377 - 4385
a	22.158 ± 0.007 Å
b	14.303 ± 0.003 Å
c	23.344 ± 0.005 Å
α	90°
β	125.02 ± 0.02°
γ	90°
Cell volume	6059 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1708
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178838 (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 4/10/92.	4109288.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109288.cif
58053	2012-05-24	cif/ Adding structures of 4109288 via cif-deposit CGI script.	4109288.cif