Crystallography Open Database

Information card for entry 4509209

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Structure parameters

Formula	C18 H27 N3 O3
Calculated formula	C18 H27 N3 O3
SMILES	c1c(cc(cc1C(=O)NCCC)C(=O)NCCC)C(=O)NCCC
Title of publication	Influence of the Aliphatic Wrapping in the Crystal Structure of Benzene Tricarboxamide Supramolecular Polymers
Authors of publication	Jiménez, Claudio A.; Belmar, Julio B.; Ortíz, Leandro; Hidalgo, Paulina; Fabelo, Oscar; Pasán, Jorge; Ruiz-Pérez, Catalina
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	12
Pages of publication	4987
a	14.149 ± 0.002 Å
b	14.149 ± 0.002 Å
c	15.55 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	2696 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1727
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation probe	x-ray
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4509209.cif
179628	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92.	4509209.cif
97166	2014-01-29	cif/ Adding structures of 4509209 via cif-deposit CGI script.	4509209.cif