Crystallography Open Database

Information card for entry 4109217

Preview

Coordinates	4109217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H37 N3 Ni O6
Calculated formula	C41 H37 N3 Ni O6
SMILES	[Ni]123[O]=C(c4c(N2C(=O)C[N]1(Cc1ccccc1)CC(=O)N3c1ccccc1C(=O)c1ccccc1)cccc4)c1ccccc1.O(CC)C(=O)C
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	8.594 ± 0.002 Å
b	13.463 ± 0.003 Å
c	15.7 ± 0.004 Å
α	85.732 ± 0.003°
β	78.608 ± 0.003°
γ	80.402 ± 0.003°
Cell volume	1754.2 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.123
Residual factor for significantly intense reflections	0.0872
Weighted residual factors for significantly intense reflections	0.2481
Weighted residual factors for all reflections included in the refinement	0.2779
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4109217.cif
176810	2016-02-21	cif/4 Fixing Z values and formulae	4109217.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109217.cif
57972	2012-05-23	cif/ Adding structures of 4109217 via cif-deposit CGI script.	4109217.cif