Crystallography Open Database

Information card for entry 7217814

Preview

Coordinates	7217814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H16 O20 Zn
Calculated formula	C32 H16 O20 Zn
SMILES	[Zn](OC(=O)c1cc2C(=O)Oc3cc(cc4OC(=O)c(c2c34)c1)C(=O)O)(OC(=O)c1cc2C(=O)Oc3cc(cc4OC(=O)c(c2c34)c1)C(=O)O)([OH2])([OH2])([OH2])[OH2]
Title of publication	Synthesis, structure elucidation and DFT studies of a new coumarin derived Zn(II) complex: In vitro DNA/HSA binding profile and pBR322 DNA cleavage pathway
Authors of publication	Singh, Ruchi; Afzal, Mohd.; ZAKI, MEHVASH afzal.analytical@gmail.com; Ahmad, Musheer; Tabassum, Sartaj
Journal of publication	RSC Advances
Year of publication	2014
a	11.5488 ± 0.0019 Å
b	5.326 ± 0.0009 Å
c	23.007 ± 0.004 Å
α	90°
β	100.302 ± 0.003°
γ	90°
Cell volume	1392.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
180509 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78.	7217814.cif
122523	2014-08-27	cif/ Adding structures of 7217814 via cif-deposit CGI script.	7217814.cif