Crystallography Open Database

Information card for entry 4109144

Preview

Coordinates	4109144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H52 N6 Ni2 O3
Calculated formula	C44 H52 N6 Ni2 O3
SMILES	[Ni]1234N(c5c(C(=[N]2[Ni]261[N]4=C(c1ccccc1N2C(=O)C[N]16CCCCC1)c1ccccc1)c1ccccc1)cccc5)C(=O)C[N]13CCCCC1.O(CC)CC
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	15.6194 ± 0.0011 Å
b	21.1141 ± 0.0015 Å
c	24.6763 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	8138 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	4109144.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109144.cif
57898	2012-05-23	cif/ Adding structures of 4109144 via cif-deposit CGI script.	4109144.cif