Crystallography Open Database

Information card for entry 7248244

Preview

Coordinates	7248244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H27 Cl2 N4 O2 Tc
Calculated formula	C17 H27 Cl2 N4 O2 Tc
SMILES	[Tc](Cl)(Cl)(=O)(OCCCCCCCCC)([n]1ccncc1)[n]1ccncc1
Title of publication	The influence of the alkoxy substituent length on the crystal structures of Tc(v) complexes with pyrazine
Authors of publication	Novikov, Anton P.; Volkov, Mikhail A.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	12
Pages of publication	1747 - 1755
a	9.612 ± 0.004 Å
b	10.482 ± 0.004 Å
c	21.517 ± 0.008 Å
α	101.141 ± 0.017°
β	99.638 ± 0.016°
γ	90.665 ± 0.016°
Cell volume	2094.9 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2912
Residual factor for significantly intense reflections	0.0925
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.2352
Goodness-of-fit parameter for all reflections included in the refinement	0.935
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
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7248244.cif
290904	2024-04-05	cif/ Updating files of 7248235, 7248236, 7248237, 7248238, 7248239, 7248240, 7248241, 7248242, 7248243, 7248244 Original log message: Adding full bibliography for 7248235--7248244.cif.	7248244.cif
290021	2024-03-02	cif/ Adding structures of 7248235, 7248236, 7248237, 7248238, 7248239, 7248240, 7248241, 7248242, 7248243, 7248244 via cif-deposit CGI script.	7248244.cif