Crystallography Open Database

Information card for entry 7250969

Preview

Coordinates	7250969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Br Cl3 I N3 Pt S
Calculated formula	C20 H12 Br Cl3 I N3 Pt S
Title of publication	Crystal engineering with ambidentate thiocyanate: thiocyanate nitrogen as a halogen bond acceptor in platinum(ii) complexes
Authors of publication	Antonova, Elina V.; Kashina, Maria V.; Ivanov, Daniil M.; Bokach, Nadezhda A.; Kinzhalov, Mikhail A.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	42
Pages of publication	6942 - 6948
a	9.1118 ± 0.0005 Å
b	9.4747 ± 0.0006 Å
c	26.5196 ± 0.0013 Å
α	90°
β	94.91 ± 0.005°
γ	90°
Cell volume	2281.1 ± 0.2 Å³
Cell temperature	299.49 ± 0.1 K
Ambient diffraction temperature	299.49 ± 0.1 K
Number of distinct elements	8
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	0.0441
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
303690 (current)	2025-11-29	cif/ Updating files of 7250969, 7250970, 7250971, 7250972, 7250973 Original log message: Adding full bibliography for 7250969--7250973.cif.	7250969.cif
302875	2025-10-16	cif/ Adding structures of 7250969, 7250970, 7250971, 7250972, 7250973 via cif-deposit CGI script.	7250969.cif