Crystallography Open Database

Information card for entry 7023448

Preview

Coordinates	7023448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 B F2 Fe N2
Calculated formula	C21 H15 B F2 Fe N2
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C#CC1=c2[n]([B](F)(F)n3c1ccc3)ccc2)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Donor-acceptor meso-alkynylated ferrocenyl BODIPYs: synthesis, structure, and properties.
Authors of publication	Misra, Rajneesh; Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	37
Pages of publication	13658 - 13666
a	10.4793 ± 0.0002 Å
b	7.7033 ± 0.0001 Å
c	21.8524 ± 0.0004 Å
α	90°
β	100.674 ± 0.002°
γ	90°
Cell volume	1733.52 ± 0.05 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
179939 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/34.	7023448.cif
90540	2013-11-18	cif/ Adding structures of 7023448, 7023449, 7023450 via cif-deposit CGI script.	7023448.cif