Crystallography Open Database

Information card for entry 7110646

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Structure parameters

Chemical name	1,3,5-N,N',N''-tris(2-methoxyethyl)trimesic amide
Formula	C18 H27 N3 O6
Calculated formula	C18 H27 N3 O6
Title of publication	New supramolecular packing motifs: π-stacked rods encased in triply-helical hydrogen bonded amide strands
Authors of publication	Lightfoot, Matthew P.; Mair, Francis S.; Pritchard, Robin G.; Warren, John E.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	19
Pages of publication	1945
a	10.776 ± 0.007 Å
b	7.241 ± 0.006 Å
c	13.028 ± 0.008 Å
α	90°
β	95.84 ± 0.05°
γ	90°
Cell volume	1011.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1138
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1629
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110646.cif
180220	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/06.	7110646.cif
95608	2014-01-28	cif/ Adding structures of 7110646 via cif-deposit CGI script.	7110646.cif