Crystallography Open Database

Information card for entry 1506256

Preview

Coordinates	1506256.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Parquette 1208
Formula	C36 H29 D3 N6 O4 S Zn
Calculated formula	C36 H29 D3 N6 O4 S Zn
SMILES	[Zn]1234[n]5c(cc(SCc6ccccc6)cc5C(=O)N1c1ccccc1C1OC[C@@H]([N]2=1)C)C(=O)N4c1ccccc1C1OC[C@@H]([N]3=1)C.N#CC([2H])([2H])[2H]
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	14.489 ± 0.001 Å
b	9.618 ± 0.001 Å
c	23.916 ± 0.002 Å
α	90°
β	91.48 ± 0.004°
γ	90°
Cell volume	3331.7 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1506256.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506256.cif
48129	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506256 via cif-deposit CGI script.	1506256.cif