Crystallography Open Database

Information card for entry 1506254

Preview

Coordinates	1506254.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Parquette 1058
Formula	C27 H22 Cl Cu N5 O4
Calculated formula	C27 H22 Cl Cu N5 O4
SMILES	[Cu]1234[n]5c(cc(Cl)cc5C(=O)N1c1ccccc1C1OC[C@@H]([N]2=1)C)C(=O)N3c1ccccc1C1OC[C@@H]([N]4=1)C
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	9.4787 ± 0.0001 Å
b	9.6895 ± 0.0001 Å
c	27.4742 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2523.34 ± 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	0.0288
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for all reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0607
Goodness-of-fit parameter for all reflections	1.046
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	1506254.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506254.cif
48127	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506254 via cif-deposit CGI script.	1506254.cif