Crystallography Open Database

Information card for entry 4509210

Preview

Coordinates	4509210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 N3 O3
Calculated formula	C15 H21 N3 O3
SMILES	c1(cc(cc(c1)C(=O)NCC)C(=O)NCC)C(=O)NCC
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	7.044 ± 0.003 Å
b	11.932 ± 0.005 Å
c	18.271 ± 0.006 Å
α	90 ± 0.02°
β	90 ± 0.03°
γ	90 ± 0.04°
Cell volume	1535.7 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
179628 (current)	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.	4509210.cif
97167	2014-01-29	cif/ Adding structures of 4509210 via cif-deposit CGI script.	4509210.cif