Crystallography Open Database

Information card for entry 7113471

Preview

Coordinates	7113471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N2 O2
Calculated formula	C13 H14 N2 O2
SMILES	c1cc(ccn1=O)CCCc1ccn(=O)cc1
Title of publication	Controlled crystallization of mixed-ligand complexes of 1,3-bis(4-pyridyl)propane-N,N'-dioxide with metal(ii) thiocyanates: isostructurality in coordination networks bearing different mono- and di-nuclear nodes
Authors of publication	Zhang, Lin-Ping; Lu, Wen-Jie; Mak, Thomas C. W.
Journal of publication	Chemical Communications
Year of publication	2003
Journal issue	22
Pages of publication	2830 - 2831
a	9.1586 ± 0.0016 Å
b	7.799 ± 0.0014 Å
c	16.794 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1199.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180248 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113471.cif
173443	2016-01-04	cif/ (antanas@kurmis) Updating bibliographies for multiple entries.	7113471.cif
115083	2014-06-02	cif/ Adding structures of 7113471, 7113472, 7113473, 7113474, 7113475, 7113476, 7113477, 7113478, 7113479 via cif-deposit CGI script.	7113471.cif