Crystallography Open Database

Information card for entry 7060718

Preview

Coordinates	7060718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 B Fe N O2
Calculated formula	C25 H26 B Fe N O2
Title of publication	Ferrocene-appended boronated ester: effect of cyanovinylene group on the nonlinear optical properties and colorimetric detection of fluoride ion
Authors of publication	Viswanathan, Thamodharan; Palanisami, Nallasamy
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	28
Pages of publication	12509 - 12518
a	6.6968 ± 0.0003 Å
b	28.3884 ± 0.0015 Å
c	11.8736 ± 0.0006 Å
α	90°
β	93.97 ± 0.002°
γ	90°
Cell volume	2251.89 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0695
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
268848 (current)	2021-09-06	cif/ Updating files of 7060718 Original log message: Adding full bibliography for 7060718.cif.	7060718.cif
266385	2021-06-11	cif/ Adding structures of 7060718 via cif-deposit CGI script.	7060718.cif