Crystallography Open Database

Information card for entry 7022095

7022094 << 7022095 >> 7022096

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Coordinates	7022095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H23 B F2 Fe N2
Calculated formula	C33 H23 B F2 Fe N2
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1ccc(C#Cc2cc3n([B](F)(F)[n]4cccc4=C3c3ccccc3)c2)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Donor-acceptor, ferrocenyl substituted BODIPYs with marvelous supramolecular interactions.
Authors of publication	Dhokale, Bhausaheb; Gautam, Prabhat; Mobin, Shaikh M.; Misra, Rajneesh
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	5
Pages of publication	1512 - 1518
a	16.1854 ± 0.0005 Å
b	13.5186 ± 0.0005 Å
c	11.6565 ± 0.0004 Å
α	90°
β	95.882 ± 0.003°
γ	90°
Cell volume	2537.06 ± 0.15 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	0.0678
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
179925 (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 7/02/20.	7022095.cif
89974	2013-11-17	cif/ Adding structures of 7022095, 7022096, 7022097, 7022098 via cif-deposit CGI script.	7022095.cif