Crystallography Open Database

Information card for entry 1506257

Preview

Coordinates	1506257.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Parquette 1123
Formula	C75 H58 D8 N10 O8 S2 Zn2
Calculated formula	C75 H58 D8 N10 O8 S2 Zn2
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.c1(c([2H])c([2H])c([2H])c([2H])c1[2H])C([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	9.3015 ± 0.0001 Å
b	15.645 ± 0.0002 Å
c	23.0613 ± 0.0003 Å
α	90°
β	95.222 ± 0.004°
γ	90°
Cell volume	3342 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0581
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections	1.056
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	1506257.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506257.cif
48130	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506257 via cif-deposit CGI script.	1506257.cif