Crystallography Open Database

Information card for entry 7042999

Preview

Coordinates	7042999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 Cl2 Cr N2 O3 Pd
Calculated formula	C34 H32 Cl2 Cr N2 O3 Pd
SMILES	c12cc(ccc1c1cc(cc[n]1[Pd]1342C2[c]56[cH]7[cH]8[cH]9[cH]%10[c]5(c5ccccc25)[Cr]46789%10(C1=O)(C3=O)C#[O])C(C)(C)C)N(C)C.C(Cl)Cl
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	10.4931 ± 0.0003 Å
b	11.8295 ± 0.0003 Å
c	13.8875 ± 0.0003 Å
α	92.884 ± 0.002°
β	106.314 ± 0.002°
γ	111.707 ± 0.002°
Cell volume	1513.94 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0667
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7042999.cif