Crystallography Open Database

Information card for entry 4348954

Preview

Coordinates	4348954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H42 F3 N3 O4 Pt S
Calculated formula	C41 H42 F3 N3 O4 Pt S
SMILES	[Pt]12(n3c4c(cc(cc4c4c3c(cc(c4)C)C=[N]2c2c(cc(cc2C)C)C)C)C=[N]1c1c(cc(cc1C)C)C)[OH2].S(=O)(=O)([O-])C(F)(F)F.c1ccccc1
Title of publication	Cyclometallation of the NNN pincer ligand in complexes of platinum
Authors of publication	DeMott, Jessica C.; Dekarske, John R.; McCulloch, Billy J.; Ozerov, Oleg V.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	10
Pages of publication	912
a	12.8 ± 0.007 Å
b	19.274 ± 0.01 Å
c	15.618 ± 0.008 Å
α	90°
β	97.622 ± 0.009°
γ	90°
Cell volume	3819 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1039
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1
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
233507 (current)	2019-11-23	cif/ Adding structures of 4348953, 4348954, 4348955 via cif-deposit CGI script.	4348954.cif