Crystallography Open Database

Information card for entry 1546794

Preview

Coordinates	1546794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N2 O4 S
Calculated formula	C18 H16 N2 O4 S
SMILES	s1c([C@@H]2N[C@H](C(=O)OC)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)ccc1.s1c([C@H]2N[C@@H](C(=O)OC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)ccc1
Title of publication	Catalysis of a 1,3-dipolar reaction by distorted DNA incorporating a heterobimetallic platinum (II) and copper (II) complex
Authors of publication	Rivilla de la Cruz, Iván; de Cózar, Abel; Schäfer, Thomas; Hernandez, Frank J.; Bittner, Alexander M.; Eleta, Aitziber; Aboudzadeh, Ali; SANTOS, JOSE IGNACIO; Miranda, José Ignacio; Cossio, Fernando
Journal of publication	Chem. Sci.
Year of publication	2017
a	6.5875 ± 0.0001 Å
b	25.7074 ± 0.0003 Å
c	10.0552 ± 0.0001 Å
α	90°
β	101.245 ± 0.001°
γ	90°
Cell volume	1670.13 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
199882 (current)	2017-08-23	cif/ Adding structures of 1546793, 1546794 via cif-deposit CGI script.	1546794.cif