Crystallography Open Database

Information card for entry 7029227

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Structure parameters

Formula	C40 H50 N4 O5 S3 Zn
Calculated formula	C40 H50 N4 O5 S3 Zn
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	16.9962 ± 0.0006 Å
b	13.2017 ± 0.0005 Å
c	18.0315 ± 0.0007 Å
α	90°
β	94.076 ± 0.002°
γ	90°
Cell volume	4035.7 ± 0.3 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	0.1324
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7029227.cif
179998	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.	7029227.cif
105548	2014-03-12	cif/ Adding structures of 7029226, 7029227 via cif-deposit CGI script.	7029227.cif