Crystallography Open Database

Information card for entry 7228634

Preview

Coordinates	7228634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H80 Mo6 N4 O18
Calculated formula	C43 H80 Mo6 N4 O18
SMILES	[Mo]1234([O]5678[Mo]9%10(O1)(O[Mo]16(O4)(=O)O[Mo]47(O3)(O[Mo]5(O2)(O9)(O[Mo]8(O%10)(O1)(O4)=O)=Nc1ccc(cc1)c1ccncc1)=O)=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Increasing p-type Dye Sensitised Solar Cell Photovoltages using Polyoxometalates
Authors of publication	El Moll, Hani; Black, Fiona A.; Wood, Christopher J.; Al-Yasari, Ahmed; Marri, Anil Reddy; Sazanovich, Igor V.; Gibson, Elizabeth; Fielden, John
Journal of publication	Phys. Chem. Chem. Phys.
Year of publication	2017
a	11.6722 ± 0.0004 Å
b	34.0516 ± 0.0016 Å
c	14.1145 ± 0.0006 Å
α	90°
β	91.962 ± 0.003°
γ	90°
Cell volume	5606.6 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
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
198454 (current)	2017-07-05	cif/ Adding structures of 7228634 via cif-deposit CGI script.	7228634.cif