Crystallography Open Database

Information card for entry 7712927

Preview

Coordinates	7712927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H15 N6 O3 Re S
Calculated formula	C23 H15 N6 O3 Re S
SMILES	[Re]1(N2N=NN(C2=S)c2ccc(cc2)C)([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	11.671 ± 0.0003 Å
b	13.1288 ± 0.0004 Å
c	14.248 ± 0.0004 Å
α	90°
β	90.818 ± 0.002°
γ	90°
Cell volume	2182.94 ± 0.11 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	7712927.cif