Crystallography Open Database

Information card for entry 2105319

Preview

Coordinates	2105319.cif
Original IUCr paper	HTML

Structure parameters

Common name	(EsIO)3
Formula	C45 H30 N6 O12
Calculated formula	C45 H30 N6 O12
SMILES	O=C1N(C(=O)c2cc(C(=O)N(C(=O)c3cc(C(=O)N(C(=O)c4cc1ccc4)c1ncc(cc1)C(=O)OC)ccc3)c1ncc(cc1)C(=O)OC)ccc2)c1ncc(cc1)C(=O)OC
Title of publication	Entry point into new trimeric and tetrameric imide-based macrocyclic esters derived from isophthaloyl dichloride and methyl 6-aminonicotinate
Authors of publication	Mocilac, Pavle; Gallagher, John F.
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	1
Pages of publication	62 - 69
a	16.3411 ± 0.0013 Å
b	16.5747 ± 0.0004 Å
c	17.4806 ± 0.0016 Å
α	87.273 ± 0.005°
β	83.35 ± 0.007°
γ	89.825 ± 0.004°
Cell volume	4697.4 ± 0.6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.1851
Residual factor for significantly intense reflections	0.1214
Weighted residual factors for significantly intense reflections	0.3073
Weighted residual factors for all reflections included in the refinement	0.3517
Goodness-of-fit parameter for all reflections included in the refinement	0.914
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201972 (current)	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2105319.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105319.cif
75324	2013-03-09	cif/ Adding structures of 2105318, 2105319 via cif-deposit CGI script.	2105319.cif