Crystallography Open Database

Information card for entry 7002877

Preview

Coordinates	7002877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 Cu2 N24 O13
Calculated formula	C32 H34 Cu2 N24 O13
Title of publication	Versatile binding behaviour of 4,6-dimethyl-1,2,3-triazolo[4,5-d]-pyrimidin-5,7-dionato in the presence of bipyrimidine. Supramolecular H-bond architectures
Authors of publication	Maldonado, Carmen R.; Quirós, Miguel; Salas, Juan M.; Rodríguez-Diéguez, Antonio
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	46
Pages of publication	10311 - 10317
a	8.247 ± 0.0013 Å
b	10.866 ± 0.0017 Å
c	12.117 ± 0.0019 Å
α	80.533 ± 0.019°
β	80.839 ± 0.019°
γ	88.072 ± 0.019°
Cell volume	1057.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179732 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/28.	7002877.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002877.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002877.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002877.cif