Crystallography Open Database

Information card for entry 1546953

Preview

Coordinates	1546953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 Cl4 N2 Rh
Calculated formula	C24 H25 Cl4 N2 Rh
SMILES	[Rh]12345(Cl)([NH]=C6c7ccccc7Nc7cccc1c67)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C(Cl)(Cl)Cl
Title of publication	DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA.
Authors of publication	Cerón-Carrasco, José Pedro; Ruiz, José; Vicente, Consuelo; de Haro, Concepción; Bautista, Delia; Zúñiga, José; Requena, Alberto
Journal of publication	Journal of chemical theory and computation
Year of publication	2017
Journal volume	13
Journal issue	8
Pages of publication	3898 - 3910
a	16.3124 ± 0.0008 Å
b	13.3301 ± 0.0007 Å
c	11.8532 ± 0.0006 Å
α	90°
β	109.949 ± 0.002°
γ	90°
Cell volume	2422.8 ± 0.2 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	0.0405
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
200265 (current)	2017-09-07	cif/ Adding structures of 1546953 via cif-deposit CGI script.	1546953.cif