Crystallography Open Database

Information card for entry 7127123

Preview

Coordinates	7127123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N2 Ni
Calculated formula	C22 H16 N2 Ni
SMILES	[Ni]12(c3c(c4[n]1cccc4)cccc3c1c2cccc1)[n]1ccccc1
Title of publication	Synthetic access to a phosphorescent non-palindromic pincer complex of palladium by a double oxidative addition - comproportionation sequence.
Authors of publication	Feuerstein, Wolfram; Breher, Frank
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	83
Pages of publication	12589 - 12592
a	9.282 ± 0.005 Å
b	12.71 ± 0.007 Å
c	14.038 ± 0.007 Å
α	90°
β	90.89 ± 0.04°
γ	90°
Cell volume	1655.9 ± 1.5 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
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	0.0719
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
260614 (current)	2021-01-07	cif/ Updating files of 7127122, 7127123 Original log message: Adding full bibliography for 7127122--7127123.cif.	7127123.cif
255675	2020-08-27	cif/ Adding structures of 7127122, 7127123 via cif-deposit CGI script.	7127123.cif