Crystallography Open Database

Information card for entry 4512879

Preview

Coordinates	4512879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 N8 O12
Calculated formula	C24 H16 N8 O12
SMILES	C(=O)(c1cc(cc(c1)N(=O)=O)N(=O)=O)O.c1cc(/N=N/c2ccncc2)ccn1.C(=O)(c1cc(cc(c1)N(=O)=O)N(=O)=O)O
Title of publication	Equivalence of Ethylene and Azo-Bridges in the Modular Design of Molecular Complexes: Role of Weak Interactions
Authors of publication	Ravat, Prince; SeethaLekshmi, Sunil; Biswas, Sharmita Nandy; Nandy, Purnendu; Varughese, Sunil
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	5
Pages of publication	2389
a	4.6421 ± 0.0012 Å
b	9.923 ± 0.003 Å
c	14.773 ± 0.004 Å
α	106.135 ± 0.004°
β	93.894 ± 0.004°
γ	91.467 ± 0.004°
Cell volume	651.5 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0764
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
179676 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/28.	4512879.cif
138070	2015-06-05	cif/ Updating files of 4512879 Original log message: Adding full bibliography for 4512879.cif.	4512879.cif
135112	2015-04-08	cif/ Adding structures of 4512879 via cif-deposit CGI script.	4512879.cif