Crystallography Open Database

Information card for entry 4345197

Preview

Coordinates	4345197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 B F2 Fe N2
Calculated formula	C19 H15 B F2 Fe N2
SMILES	[Fe]12345678([c]9(C%10=c%11n(ccc%11)[B](F)(F)[n]%11c%10ccc%11)[cH]1[cH]4[cH]3[cH]29)[cH]1[cH]7[cH]6[cH]8[cH]51
Title of publication	Synthesis and Characterization of Ferrocenyl Chlorins, 1,1'-Ferrocene-Linked Chlorin Dimers, and their BODIPY Analogues.
Authors of publication	Arkhypchuk, Anna I.; Orthaber, Andreas; Borbas, K. Eszter
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	5
Pages of publication	3044 - 3054
a	7.5121 ± 0.0009 Å
b	10.3596 ± 0.0014 Å
c	20.254 ± 0.003 Å
α	90°
β	94.119 ± 0.01°
γ	90°
Cell volume	1572.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0743
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
194783 (current)	2017-04-04	cif/ Updating files of 4345197 Original log message: Adding full bibliography for 4345197.cif.	4345197.cif
191987	2017-02-11	cif/ Adding structures of 4345197 via cif-deposit CGI script.	4345197.cif