Crystallography Open Database

Information card for entry 7055631

Preview

Coordinates	7055631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 Cl N3 O4 Re
Calculated formula	C17 H13 Cl N3 O4 Re
SMILES	[Re]1(Cl)([n]2c(cccc2)C(=[N]1NC(=O)c1ccccc1)C)(C#[O])(C#[O])C#[O]
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	12.6872 ± 0.0002 Å
b	9.572 ± 0.0002 Å
c	14.983 ± 0.0002 Å
α	90°
β	98.3 ± 0.002°
γ	90°
Cell volume	1800.51 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	1.211
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.	7055631.cif
183523	2016-06-16	cif/ Adding structures of 7055630, 7055631, 7055632 via cif-deposit CGI script.	7055631.cif