Crystallography Open Database

Information card for entry 4109218

Preview

Coordinates	4109218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H29 N3 O4 Pd
Calculated formula	C37 H29 N3 O4 Pd
SMILES	[Pd]123N(c4c(C(=[O]1)c1ccccc1)cccc4)C(=O)C[N]2(Cc1ccccc1)CC(=O)N3c1ccccc1C(=O)c1ccccc1
Title of publication	Design and Synthesis of Molecules with Switchable Chirality via Formation and Cleavage of Metal-Ligand Coordination Bonds
Authors of publication	Vadim A. Soloshonok; Hisanori Ueki; Jason L. Moore; Trevor K. Ellis
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3512 - 3513
a	7.9498 ± 0.001 Å
b	23.927 ± 0.003 Å
c	15.737 ± 0.002 Å
α	90°
β	101.628 ± 0.005°
γ	90°
Cell volume	2932 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0419
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
178838 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92.	4109218.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109218.cif
57973	2012-05-23	cif/ Adding structures of 4109218 via cif-deposit CGI script.	4109218.cif