Crystallography Open Database

Information card for entry 1565754

Preview

Coordinates	1565754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 Br2 N20 Re6 S8
Calculated formula	C30 H40 Br2 N20 Re6 S8
SMILES	[S]12[Re]345678([S]9[Re]%10%11%12%13%145([S]5[Re]%15%1614%11([S]3%10)([n]1ccc[nH]1)[S]1[Re]34%10%135%15([S]%12[Re]5%1179%144([S]6[Re]28%161%10%11([S]35)[n]1ccc[nH]1)[n]1ccc[nH]1)[n]1ccc[nH]1)[n]1ccc[nH]1)[n]1ccc[nH]1.[Br-].c1ccn[nH]1.c1n[nH]cc1.[Br-].c1ccn[nH]1.c1ccn[nH]1
Title of publication	Synthesis and luminescence properties of apically homoleptic octahedral rhenium clusters with pyrazole and 3,5-dimethylpyrazole
Authors of publication	Konovalov, Dmitriy I.; Ivanov, Anton A.; Vorotnikov, Yuri A.; Brylev, Konstantin A.; Eltsov, Ilia V.; Kuratieva, Natalia V.; Kitamura, Noboru; Mironov, Yuri V.; Shestopalov, Michael A.
Journal of publication	Inorganica Chimica Acta
Year of publication	2019
Journal volume	498
Pages of publication	119128
a	11.0255 ± 0.0002 Å
b	11.1869 ± 0.0002 Å
c	11.5437 ± 0.0002 Å
α	74.37 ± 0.001°
β	68.65 ± 0.001°
γ	88.99 ± 0.001°
Cell volume	1271.92 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0246
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0548
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
271407 (current)	2021-12-14	cif/ Adding structures of 1565754 via cif-deposit CGI script.	1565754.cif