Crystallography Open Database

Information card for entry 7714133

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Coordinates	7714133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Br I N2 Pt S
Calculated formula	C18 H12 Br I N2 Pt S
SMILES	[Pt]1(c2sc3ccccc3c2c2[n]1cccc2)(Br)[n]1ccc(I)cc1
Title of publication	X/Y Platinum(II) complexes: some features of supramolecular assembly via halogen bonding
Authors of publication	Gitlina, Anastasiia Yu.; Petrovskii, Stanislav; Luginin, Maksim; Melnikov, Alexei S.; Rychagova, Elena A.; Ketkov, Sergey Yu.; Grachova, Elena V.
Journal of publication	Dalton Transactions
Year of publication	2023
a	23.4868 ± 0.0001 Å
b	18.5731 ± 0.0001 Å
c	16.4848 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	7191.04 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.173
Weighted residual factors for all reflections included in the refinement	0.1731
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286833 (current)	2023-10-07	cif/ Adding structures of 7714125, 7714126, 7714127, 7714128, 7714129, 7714130, 7714131, 7714132, 7714133 via cif-deposit CGI script.	7714133.cif