Crystallography Open Database

Information card for entry 7024285

Preview

Coordinates	7024285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H73 N7 Ni O3
Calculated formula	C47 H73 N7 Ni O3
SMILES	c12ccccc1[N]13c4c(cccc4)N(C(=O)C(C)C)[Ni]3(C#N)(N2C(=O)C(C)C)N(c2c1cccc2)C(=O)C(C)C.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
Title of publication	Chelating tris(amidate) ligands: versatile scaffolds for nickel(II).
Authors of publication	Jones, Matthew B.; Newell, Brian S.; Hoffert, Wesley A.; Hardcastle, Kenneth I.; Shores, Matthew P.; MacBeth, Cora E.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	2
Pages of publication	401 - 410
a	11.412 ± 0.006 Å
b	18.653 ± 0.01 Å
c	43.91 ± 0.02 Å
α	90°
β	96.676 ± 0.014°
γ	90°
Cell volume	9284 ± 8 Å³
Cell temperature	172 ± 2 K
Ambient diffraction temperature	172 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.1873
Weighted residual factors for all reflections included in the refinement	0.1954
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
179947 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/42.	7024285.cif
92349	2014-01-12	cif/ Adding structures of 7024282, 7024283, 7024284, 7024285, 7024286 via cif-deposit CGI script.	7024285.cif