Crystallography Open Database

Information card for entry 7043008

Preview

Coordinates	7043008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H82 Cl2 Cr2 N4 O6 Pd4
Calculated formula	C68 H66 Cl2 Cr2 N4 O6 Pd4
SMILES	c12ccccc1C[N](C)(C)[Pd]132C2[c]45[cH]6[cH]7[cH]8[cH]9[c]5(c5ccccc25)[Cr]346789(C1=O)(C#[O])C#[O].c12ccccc1C[N]([Pd]12[Cl][Pd]2([N](Cc3c2cccc3)(C)C)[Cl]1)(C)C.c12ccccc1C[N](C)(C)[Pd]132C2[c]45[cH]6[cH]7[cH]8[cH]9[c]5(c5ccccc25)[Cr]346789(C1=O)(C#[O])C#[O]
Title of publication	Trans-Cis C-Pd-C Rearrangement in Hemichelates
Authors of publication	Werlé, C; DOHM, Sebastian; Bailly, Corinne; Karmazin, Lydia; Ricard, Louis; Sieffert, Nicolas; pfeffer, michel; Hansen, Andreas; Grimme, Stefan; Djukic, Jean-Pierre
Journal of publication	Dalton Trans.
Year of publication	2017
a	9.139 ± 0.001 Å
b	11.832 ± 0.001 Å
c	15.967 ± 0.001 Å
α	88.424 ± 0.001°
β	88.469 ± 0.001°
γ	84.314 ± 0.001°
Cell volume	1716.9 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196777 (current)	2017-05-19	cif/ Adding structures of 7042999, 7043000, 7043001, 7043002, 7043003, 7043004, 7043005, 7043006, 7043007, 7043008 via cif-deposit CGI script.	7043008.cif