Crystallography Open Database

Information card for entry 7043002

Preview

Coordinates	7043002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 Cr N2 O3 Pd
Calculated formula	C33 H30 Cr N2 O3 Pd
SMILES	c12[Pd]3(C4[c]56[cH]7[cH]8[cH]9[cH]%10[c]5(c5ccccc45)[Cr]36789%10(C#[O])(C#[O])C#[O])[n]3c(c2ccc(c1)N(C)C)cc(cc3)C(C)(C)C
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	12.3542 ± 0.0004 Å
b	20.8076 ± 0.0007 Å
c	12.4042 ± 0.0004 Å
α	90°
β	90.367 ± 0.001°
γ	90°
Cell volume	3188.57 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0433
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	7043002.cif