Crystallography Open Database

Information card for entry 4308031

Preview

Coordinates	4308031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H59 N5 Ni O4 S2
Calculated formula	C32 H59 N5 Ni O4 S2
SMILES	[Ni]123N(C(=O)C(S1(=O)=O)(C)C)c1ccccc1N3C(=O)C(S2)(C)C.N#CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
Title of publication	Metalation of Cyclic Pseudopeptidic Thiosulfinates with Ni(II) and Zn(II) after Ring Opening: A Mechanistic Investigation
Authors of publication	Erwan Galardon; Emilie Bourles; Isabelle Artaud; Jean-Claude Daran; Pascal Roussel; Alain Tomas
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4515 - 4522
a	16.19 ± 0.002 Å
b	11.345 ± 0.001 Å
c	21.092 ± 0.002 Å
α	90°
β	109.83 ± 0.01°
γ	90°
Cell volume	3644.4 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0754
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1601
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
179118 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/80.	4308031.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308031.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308031.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308031.cif