Crystallography Open Database

Information card for entry 4109140

Preview

Coordinates	4109140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H57 Cl3 N6 Ni2 O3
Calculated formula	C55 H57 Cl3 N6 Ni2 O3
SMILES	[Ni]1234N(c5ccccc5C(=[N]4[Ni]451N(c1c(C(=[N]34)c3ccccc3)cccc1)C(=O)[C@H]1[N]5(CCC1)Cc1ccccc1)c1ccccc1)C(=O)[C@H]1[N]2(CCC1)Cc1ccccc1.ClC(Cl)Cl.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	10.7378 ± 0.0006 Å
b	11.807 ± 0.0007 Å
c	39.466 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5003.5 ± 0.5 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	4109140.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109140.cif
57894	2012-05-23	cif/ Adding structures of 4109140 via cif-deposit CGI script.	4109140.cif