Crystallography Open Database

Information card for entry 4135398

Preview

Coordinates	4135398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H18 As F6 N7 Pt
Calculated formula	C29 H18 As F6 N7 Pt
Title of publication	Compensation of Hybridization Defects in Phosphorescent Complexes with Pnictogen-Based Ligands-A Structural, Photophysical, and Theoretical Case-Study with Predictive Character.
Authors of publication	Gangadharappa, Sathish Chatnahalli; Maisuls, Iván; Schwab, Dominik A.; Kösters, Jutta; Doltsinis, Nikos L.; Strassert, Cristian A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	51
Pages of publication	21353 - 21367
a	17.3585 ± 0.0003 Å
b	7.8792 ± 0.0001 Å
c	21.9818 ± 0.0005 Å
α	90°
β	112.747 ± 0.002°
γ	90°
Cell volume	2772.63 ± 0.1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
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	0.0232
Residual factor for significantly intense reflections	0.0168
Weighted residual factors for significantly intense reflections	0.0364
Weighted residual factors for all reflections included in the refinement	0.0377
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
260423 (current)	2021-01-04	cif/ Updating files of 4135398, 4135399, 4135400, 4135401, 4135402 Original log message: Adding full bibliography for 4135398--4135402.cif.	4135398.cif
259898	2020-12-16	cif/ Adding structures of 4135398 via cif-deposit CGI script.	4135398.cif