Crystallography Open Database

Information card for entry 7239787

Preview

Coordinates	7239787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 Cl2 N4 Pd
Calculated formula	C25 H20 Cl2 N4 Pd
Title of publication	On the photophysical properties of Ir<sup>III</sup>, Pt<sup>II</sup>, and Pd<sup>II</sup> (phenylpyrazole) (phenyldipyrrin) complexes.
Authors of publication	Föller, Jelena; Friese, Daniel H.; Riese, Stefan; Kaminski, Jeremy M.; Metz, Simon; Schmidt, David; Würthner, Frank; Lambert, Christoph; Marian, Christel M.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2020
Journal volume	22
Journal issue	6
Pages of publication	3217 - 3233
a	12.6868 ± 0.0004 Å
b	18.9392 ± 0.0006 Å
c	9.8058 ± 0.0003 Å
α	90°
β	108.94 ± 0.001°
γ	90°
Cell volume	2228.55 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0348
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
249053 (current)	2020-03-05	cif/ Updating files of 7239786, 7239787 Original log message: Adding full bibliography for 7239786--7239787.cif.	7239787.cif
247048	2020-01-21	cif/ Adding structures of 7239786, 7239787 via cif-deposit CGI script.	7239787.cif