Crystallography Open Database

Information card for entry 1506255

Preview

Coordinates	1506255.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Parquette 1057
Formula	C28 H23 Cl4 N5 Ni O4
Calculated formula	C28 H23 Cl4 N5 Ni O4
SMILES	[Ni]1234[n]5c(cc(Cl)cc5C(=O)N1c1ccccc1C1OC[C@@H]([N]2=1)C)C(=O)N3c1ccccc1C1OC[C@@H]([N]4=1)C.ClC(Cl)Cl
Title of publication	Structural impact of coordinating a helical 2,6-pyridyl diamide with divalent metals.
Authors of publication	Preston, Adam J.; Gallucci, Judith C.; Parquette, Jon R.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	23
Pages of publication	5259 - 5262
a	10.0378 ± 0.0001 Å
b	17.8225 ± 0.0001 Å
c	19.2315 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3440.49 ± 0.05 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0457
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for all reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections	1.042
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506255.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506255.cif
48128	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506255 via cif-deposit CGI script.	1506255.cif