Crystallography Open Database

Information card for entry 4087590

Preview

Coordinates	4087590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Cr F N O3 Pd
Calculated formula	C21 H20 Cr F N O3 Pd
SMILES	c12cc(ccc1C[N](C)(C)[Pd]132[CH](=[CH]1C3)[c]12[cH]3[cH]4[cH]5[cH]6[cH]1[Cr]23456(C#[O])(C#[O])C#[O])F
Title of publication	Stabilization of an Electron-Unsaturated Pd(I)‒Pd(I) Unit by Double Hemichelation
Authors of publication	Werlé, Christophe; Karmazin, Lydia; Bailly, Corinne; Ricard, Louis; Djukic, Jean-Pierre
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	12
Pages of publication	3055
a	7.1911 ± 0.0004 Å
b	21.0851 ± 0.0012 Å
c	14.4066 ± 0.0006 Å
α	90°
β	113.355 ± 0.002°
γ	90°
Cell volume	2005.43 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0396
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
236863 (current)	2019-11-24	cif/ Adding structures of 4087589, 4087590, 4087591, 4087592, 4087593, 4087594, 4087595 via cif-deposit CGI script.	4087590.cif