Crystallography Open Database

Information card for entry 4510950

Preview

Coordinates	4510950.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4T-SubPc
Chemical name	frechet07
Formula	C46 H25 B N6 O S4
Calculated formula	C46 H25 B N6 O S4
Title of publication	Axial Thiophene−Boron(subphthalocyanine) Dyads and Their Application in Organic Photovoltaics
Authors of publication	Mauldin, Clayton E.; Piliego, Claudia; Poulsen, Daniel; Unruh, David A.; Woo, Claire; Ma, Biwu; Mynar, Justin L.; Fréchet, Jean M. J.
Journal of publication	ACS Applied Materials & Interfaces
Year of publication	2010
Journal volume	2
Journal issue	10
Pages of publication	2833
a	10.9792 ± 0.0003 Å
b	11.0799 ± 0.0003 Å
c	16.4213 ± 0.0004 Å
α	70.532 ± 0.001°
β	81.631 ± 0.001°
γ	74.241 ± 0.001°
Cell volume	1809.29 ± 0.08 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	0.0373
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4510950.cif
179656	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09.	4510950.cif
114441	2014-05-24	cif/ Adding structures of 4510950 via cif-deposit CGI script.	4510950.cif