Crystallography Open Database

Information card for entry 7029226

Preview

Coordinates	7029226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H66 N4 O5 S3 Zn
Calculated formula	C48 H66 N4 O5 S3 Zn
SMILES	c12c(cc(cc1C=[N]1c3cc4c(cc3[N]3=Cc5cc(cc(c5O[Zn]13(O2)[O]=S(C)C)C(C)(C)C)C(C)(C)C)nc1c(cccc1)n4)C(C)(C)C)C(C)(C)C.O=S(C)C.O=S(C)C
Title of publication	Spectroscopic properties of Zn(salphenazine) complexes and their application in small molecule organic solar cells.
Authors of publication	Salassa, Giovanni; Ryan, James W.; Escudero-Adán, Eduardo C; Kleij, Arjan W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	1
Pages of publication	210 - 221
a	9.8772 ± 0.0005 Å
b	13.4186 ± 0.0006 Å
c	19.0545 ± 0.0008 Å
α	85.82 ± 0.002°
β	75.934 ± 0.002°
γ	85.146 ± 0.002°
Cell volume	2437.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179998 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/92.	7029226.cif
105548	2014-03-12	cif/ Adding structures of 7029226, 7029227 via cif-deposit CGI script.	7029226.cif