Crystallography Open Database

Information card for entry 7055630

Preview

Coordinates	7055630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 Cl N4 O7 Re S
Calculated formula	C19 H18 Cl N4 O7 Re S
SMILES	[Re]1(Cl)([n]2c(cccc2)C(=[N]1NC(=O)c1ccc(N(=O)=O)cc1)C)(C#[O])(C#[O])C#[O].S(=O)(C)C
Title of publication	Tricarbonylrhenium(i) complexes with 2-acetylpyridine-derived hydrazones are cytotoxic to NCI-H460 human large cell lung cancer
Authors of publication	Garcia, Camila Vargas; Parrilha, Gabrieli Lessa; Rodrigues, Bernardo Lages; Teixeira, Sarah Fernandes; de Azevedo, Ricardo Alexandre; Ferreira, Adilson Kleber; Beraldo, Heloisa
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	9
Pages of publication	7379
a	8.8972 ± 0.0005 Å
b	11.12 ± 0.0006 Å
c	12.9995 ± 0.0006 Å
α	112.409 ± 0.004°
β	96.989 ± 0.004°
γ	93.49 ± 0.004°
Cell volume	1172.08 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
186460 (current)	2016-09-10	cif/ Updating files of 7055630, 7055631, 7055632 Original log message: Adding full bibliography for 7055630--7055632.cif.	7055630.cif
183523	2016-06-16	cif/ Adding structures of 7055630, 7055631, 7055632 via cif-deposit CGI script.	7055630.cif