Crystallography Open Database

Information card for entry 4338936

Preview

Coordinates	4338936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 Cl2 Cu N6 O4.5
Calculated formula	C18 H22 Cl2 Cu N6 O4.5
SMILES	[Cu]12(Cl)([n]3cccc4ccc5ccc[n]1c5c34)[NH2][C@@H](C(=O)O2)CCCNC(=[NH2+])N.[Cl-].O.O.O
Title of publication	Metal-based netropsin mimics showing AT-selective DNA binding and DNA cleavage activity at red light.
Authors of publication	Patra, Ashis K.; Bhowmick, Tuhin; Ramakumar, Suryanarayanarao; Chakravarty, Akhil R.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	22
Pages of publication	9030 - 9032
a	10.359 ± 0.006 Å
b	12.437 ± 0.007 Å
c	18.888 ± 0.011 Å
α	94.599 ± 0.009°
β	104.701 ± 0.009°
γ	101.002 ± 0.009°
Cell volume	2289 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4338936.cif
117013	2014-06-14	cif/ Adding structures of 4338936 via cif-deposit CGI script.	4338936.cif