Crystallography Open Database

Information card for entry 7043003

Preview

Coordinates	7043003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H0 Cl2 Cr N O3 Pd
Calculated formula	C33 H29 Cl2 Cr N O3 Pd
SMILES	[Pd]1234([Cr]56789([c]%10%11[cH]5[cH]6[cH]7[cH]8[c]9%11C1c1ccccc%101)(C3=O)(C4=O)C#[O])[n]1ccc(cc1c1ccc(cc21)C)C(C)(C)C.ClCCl
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	21.301 ± 0.001 Å
b	10.594 ± 0.001 Å
c	13.04 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2942.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	7043003.cif