Crystallography Open Database

Information card for entry 7058169

Preview

Coordinates	7058169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Fe O2
Calculated formula	C13 H12 Fe O2
Title of publication	Ferrocenylethenyl-substituted oxadiazoles with phenolic and nitro anchors as sensitizers in dye sensitized solar cells
Authors of publication	Singh, Amita; Kociok-Köhn, Gabriele; Trivedi, Manoj; Chauhan, Ratna; Kumar, Abhinav; Gosavi, Suresh W.; Terashima, Chiaki; Fujishima, Akira
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	12
Pages of publication	4745
a	8.6991 ± 0.0003 Å
b	11.5638 ± 0.0004 Å
c	11.4461 ± 0.0004 Å
α	90°
β	110.945 ± 0.004°
γ	90°
Cell volume	1075.34 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.97 ± 0.1 K
Number of distinct elements	4
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	0.0408
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
224994 (current)	2019-11-08	cif/ Updating files of 7058169, 7058170 Original log message: Adding full bibliography for 7058169--7058170.cif.	7058169.cif
213677	2019-02-16	cif/ Adding structures of 7058169, 7058170 via cif-deposit CGI script.	7058169.cif