Crystallography Open Database

Information card for entry 4515118

Preview

Coordinates	4515118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 F12 N12 P2 Pd
Calculated formula	C36 H44 F12 N12 P2 Pd
SMILES	C1N2CCCc3c(n(n[n+]3C)c3ccccc3)[Pd]3(=C2N(C)C=1)=C1N(C)C=CN1CCCc1c3n(n[n+]1C)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].N#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	Structural and Luminescent Properties of Homoleptic Silver(I), Gold(I), and Palladium(II) Complexes with <i>n</i>NHC-<i>tz</i>NHC Heteroditopic Carbene Ligands.
Authors of publication	Monticelli, Marco; Baron, Marco; Tubaro, Cristina; Bellemin-Laponnaz, Stéphane; Graiff, Claudia; Bottaro, Gregorio; Armelao, Lidia; Orian, Laura
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	2
Pages of publication	4192 - 4205
a	11.917 ± 0.003 Å
b	12.117 ± 0.003 Å
c	15.264 ± 0.004 Å
α	90°
β	97.907 ± 0.005°
γ	90°
Cell volume	2183.1 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0785
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.161
Weighted residual factors for all reflections included in the refinement	0.1814
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
220232 (current)	2019-10-28	cif/ Adding structures of 4515115, 4515116, 4515117, 4515118 via cif-deposit CGI script.	4515118.cif