Crystallography Open Database

Information card for entry 1546793

Preview

Coordinates	1546793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N2 O4
Calculated formula	C21 H20 N2 O4
SMILES	O=C1N(C(=O)[C@H]2[C@H](N[C@H]([C@@H]12)C(=O)OC)c1ccc(cc1)C)c1ccccc1.O=C1N(C(=O)[C@@H]2[C@@H](N[C@@H]([C@H]12)C(=O)OC)c1ccc(cc1)C)c1ccccc1
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	6.1168 ± 0.0003 Å
b	12.5792 ± 0.001 Å
c	13.3742 ± 0.001 Å
α	113.132 ± 0.007°
β	92.441 ± 0.005°
γ	103.376 ± 0.005°
Cell volume	910.36 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.2286
Weighted residual factors for all reflections included in the refinement	0.2314
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1546793.cif