Crystallography Open Database

Information card for entry 4508519

Preview

Coordinates	4508519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N7 O
Calculated formula	C17 H15 N7 O
SMILES	O=C(N/N=C/c1ncccc1)c1n[nH]c(c2ncccc2)c1.C(#N)C
Title of publication	Metal-Directed Formation of Molecular Helix, Cage, and Grid Using an Asymmetric Pyridine-Pyrazole Based Bis-Chelating Ligand and Properties
Authors of publication	Bala, Sukhen; Goswami, Arijit; Sengupta, Satirtha; Ganguly, Sumi; Bhattacharya, Sudeshna; Khanra, Sumit; Mondal, Raju
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	11
Pages of publication	5068
a	5.3664 ± 0.0012 Å
b	10.819 ± 0.003 Å
c	14.774 ± 0.003 Å
α	110.777 ± 0.009°
β	95.364 ± 0.009°
γ	92.319 ± 0.009°
Cell volume	796 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1261
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.1974
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179621 (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 4/50/85.	4508519.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4508519.cif
91534	2013-12-13	cif/ Adding structures of 4508519 via cif-deposit CGI script.	4508519.cif