Crystallography Open Database

Information card for entry 4109141

Preview

Coordinates	4109141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 N6 Ni2 O6
Calculated formula	C42 H42 N6 Ni2 O6
SMILES	[Ni]1234N(c5c(C(=[N]2[Ni]261[N]4=C(c1ccccc1)c1ccccc1N2C(=O)c1[n]6cccc1)c1ccccc1)cccc5)C(=O)c1[n]3cccc1.OC.OC.OC.OC
Title of publication	Design, Synthesis, and Characterization of Binuclear Ni(II) Complexes with Inherent Helical Chirality
Authors of publication	Vadim A. Soloshonok; Hisanori Ueki
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2426 - 2427
a	12.6201 ± 0.0018 Å
b	12.9334 ± 0.0018 Å
c	14.146 ± 0.002 Å
α	83.683 ± 0.005°
β	69.965 ± 0.005°
γ	63.19 ± 0.005°
Cell volume	1933.3 ± 0.5 Å³
Cell temperature	97 ± 2 K
Ambient diffraction temperature	97 ± 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	0.0619
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
178837 (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 4/10/91.	4109141.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109141.cif
57895	2012-05-23	cif/ Adding structures of 4109141 via cif-deposit CGI script.	4109141.cif