Crystallography Open Database

Information card for entry 7041516

Preview

Coordinates	7041516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 B2 F4 Fe N4
Calculated formula	C28 H20 B2 F4 Fe N4
SMILES	[Fe]12345678([c]9(C%10=c%11[n]([B](F)(F)n%12c%10ccc%12)ccc%11)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[c]7(C2=c3[n]([B](F)(F)n4c2ccc4)ccc3)[cH]81
Title of publication	Second-order nonlinear polarizability of ferrocene-BODIPY donor-acceptor adducts. Quantifying charge redistribution in the excited state.
Authors of publication	Kaur, Navdeep; Van Steerteghem, Nick; Singla, Priya; Kaur, Paramjit; Clays, Koen; Singh, Kamaljit
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	4
Pages of publication	1124 - 1133
a	11.0604 ± 0.0007 Å
b	11.0621 ± 0.0008 Å
c	11.2138 ± 0.0009 Å
α	65.087 ± 0.008°
β	86.182 ± 0.006°
γ	69.916 ± 0.006°
Cell volume	1163.77 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1068
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1734
Weighted residual factors for all reflections included in the refinement	0.2177
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
191604 (current)	2017-02-04	cif/ Updating files of 7041516 Original log message: Adding full bibliography for 7041516.cif.	7041516.cif
189292	2016-12-21	cif/ Adding structures of 7041516 via cif-deposit CGI script.	7041516.cif