Crystallography Open Database

Information card for entry 7712932

Preview

Coordinates	7712932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H12 Cl N6 O3 Re S
Calculated formula	C22 H12 Cl N6 O3 Re S
SMILES	[Re]1(N2N=NN(C2=S)c2ccc(Cl)cc2)([n]2cccc3c2c2[n]1cccc2cc3)(C#[O])(C#[O])C#[O]
Title of publication	Synthesis and the photophysical and biological properties of tricarbonyl Re(I) diimine complexes bound to thiotetrazolato ligands.
Authors of publication	Stephens, Liam J.; Dallerba, Elena; Kelderman, Jenisi T. A.; Levina, Aviva; Werrett, Melissa V.; Lay, Peter A.; Massi, Massimiliano; Andrews, Philip C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	15
Pages of publication	4835 - 4848
a	7.3952 ± 0.0002 Å
b	17.0085 ± 0.0006 Å
c	17.8443 ± 0.0006 Å
α	90°
β	101.415 ± 0.003°
γ	90°
Cell volume	2200.08 ± 0.12 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
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	0.0499
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
282980 (current)	2023-05-04	cif/ Adding structures of 7712924, 7712925, 7712926, 7712927, 7712928, 7712929, 7712930, 7712931, 7712932, 7712933, 7712934, 7712935 via cif-deposit CGI script.	7712932.cif