Crystallography Open Database

Information card for entry 7043005

Preview

Coordinates	7043005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 Cr N O3 Pd
Calculated formula	C26 H17 Cr N O3 Pd
SMILES	c1ccc2c3c(ccc2)C[Pd]24(C5[c]67[cH]8[cH]9[cH]%10[cH]%11[c]6(c6ccccc56)[Cr]4789%10%11(C#[O])(C2=O)C#[O])[n]13
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	16.054 ± 0.0004 Å
b	7.7396 ± 0.0002 Å
c	33.1509 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4119.05 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.157
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
196777 (current)	2017-05-19	cif/ Adding structures of 7042999, 7043000, 7043001, 7043002, 7043003, 7043004, 7043005, 7043006, 7043007, 7043008 via cif-deposit CGI script.	7043005.cif