Crystallography Open Database

Information card for entry 7029223

Preview

Coordinates	7029223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 N7 O4
Calculated formula	C27 H23 N7 O4
SMILES	O(C)C(=O)c1ccc(cc1)Cn1nnc(c1)c1nc(ccc1)c1nnn(c1)Cc1ccc(cc1)C(=O)OC
Title of publication	Synthesis, structural, photophysical and electrochemical studies of various d-metal complexes of btp [2,6-bis(1,2,3-triazol-4-yl)pyridine] ligands that give rise to the formation of metallo-supramolecular gels.
Authors of publication	Byrne, Joseph P.; Kitchen, Jonathan A.; Kotova, Oxana; Leigh, Vivienne; Bell, Alan P.; Boland, John J.; Albrecht, Martin; Gunnlaugsson, Thorfinnur
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	1
Pages of publication	196 - 209
a	6.3501 ± 0.0013 Å
b	12.965 ± 0.003 Å
c	14.859 ± 0.003 Å
α	92.45 ± 0.03°
β	101.17 ± 0.03°
γ	100.3 ± 0.03°
Cell volume	1177 ± 0.5 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 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	0.072
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.214
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
179998 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/92.	7029223.cif
105547	2014-03-12	cif/ Adding structures of 7029223, 7029224, 7029225 via cif-deposit CGI script.	7029223.cif