Crystallography Open Database

Information card for entry 1516126

Preview

Coordinates	1516126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 I N3 O4 Zn
Calculated formula	C30 H40 I N3 O4 Zn
SMILES	c12c(cccc1C=[N]1c3c[n+](ccc3[N]3=Cc4cccc(c4O[Zn]13(O2)[OH]C)C(C)(C)C)C)C(C)(C)C.[I-].OC
Title of publication	Easily accessible bifunctional Zn(salpyr) catalysts for the formation of organic carbonates
Authors of publication	Martín, C.; Whiteoak, C. J.; Martin, E.; Martínez Belmonte, M.; Escudero-Adán, E. C.; Kleij, A. W.
Journal of publication	Catalysis Science & Technology
Year of publication	2014
Journal volume	4
Journal issue	6
Pages of publication	1615
a	20.7881 ± 0.0008 Å
b	19.8405 ± 0.0008 Å
c	7.4304 ± 0.0003 Å
α	90°
β	97.665 ± 0.001°
γ	90°
Cell volume	3037.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.159
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.	1516126.cif
113847	2014-05-16	cif/ Adding structures of 1516125, 1516126, 1516127 via cif-deposit CGI script.	1516126.cif