Crystallography Open Database

Information card for entry 7057324

Preview

Coordinates	7057324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H34 Fe Ni O2 P2 S2
Calculated formula	C40 H34 Fe Ni O2 P2 S2
Title of publication	1,1′-Bis(diphenylphosphino)ferrocene-appended nickel(ii) dithiolates as sensitizers in dye-sensitized solar cells
Authors of publication	Singh, Amita; Singh, Pooja; Kociok-Köhn, Gabriele; Trivedi, Manoj; Kumar, Abhinav; Chauhan, Ratna; Rane, Sunit B.; Terashima, Chiaki; Gosavi, Suresh W.; Fujishima, Akira
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	11
Pages of publication	9306
a	17.5732 ± 0.0007 Å
b	9.6424 ± 0.0003 Å
c	21.3195 ± 0.0007 Å
α	90°
β	96.023 ± 0.003°
γ	90°
Cell volume	3592.6 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.94 ± 0.13 K
Number of distinct elements	7
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	0.0681
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.192
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
230531 (current)	2019-11-17	cif/ Updating files of 7057324, 7057325 Original log message: Adding full bibliography for 7057324--7057325.cif.	7057324.cif
207440	2018-04-23	cif/ Adding structures of 7057324, 7057325 via cif-deposit CGI script.	7057324.cif