Crystallography Open Database

Information card for entry 7712935

Preview

Coordinates	7712935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 N6 O3 Re S
Calculated formula	C25 H19 N6 O3 Re S
SMILES	[Re]1(N2N=NN(C2=S)c2c(cc(cc2C)C)C)([n]2c3c(ccc2)ccc2c3[n]1ccc2)(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	14.3598 ± 0.001 Å
b	11.2264 ± 0.0006 Å
c	15.8108 ± 0.0009 Å
α	90°
β	111.263 ± 0.007°
γ	90°
Cell volume	2375.3 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.0605
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	7712935.cif