Crystallography Open Database

Information card for entry 4346023

Preview

Coordinates	4346023.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C108 H98 As4 B8 F16 N6 O20 P8 Pt2
Calculated formula	C108 H98 As4 B8 F16 N6 O20 P8 Pt2
SMILES	[B]1(F)(F)O[P]23O[B](F)(F)O[P]45[Pt]673[P]3(O1)O[B](F)(F)O[P]6(O[B](F)(F)O4)O[P]14O[B](F)(F)O[P]6(O[B](F)(F)O[P]8(O2)O[B](F)(F)O[P](O3)(O[B](F)(F)O1)[Pt]7468)O5.c1(ccccc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Spin-orbit TDDFT electronic structure of diplatinum(II,II) complexes.
Authors of publication	Záliš, Stanislav; Lam, Yan-Choi; Gray, Harry B.; Vlček, Antonín
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	7
Pages of publication	3491 - 3500
a	16.0077 ± 0.0005 Å
b	19.5713 ± 0.0007 Å
c	19.0271 ± 0.0006 Å
α	90°
β	96.5736 ± 0.0018°
γ	90°
Cell volume	5921.8 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	9
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	0.0403
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0492
Weighted residual factors for all reflections included in the refinement	0.0529
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4346023.cif
231585	2019-11-22	cif/ Adding structures of 4346023 via cif-deposit CGI script.	4346023.cif