Crystallography Open Database

Information card for entry 7022098

7022097 << 7022098 >> 7022099

Preview

Coordinates	7022098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 B Br F2 N2
Calculated formula	C15 H10 B Br F2 N2
SMILES	Brc1cn2[B](F)(F)[n]3c(=C(c2c1)c1ccccc1)ccc3
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	10.2069 ± 0.0005 Å
b	21.325 ± 0.0009 Å
c	13.6329 ± 0.0006 Å
α	90°
β	110.414 ± 0.005°
γ	90°
Cell volume	2781 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0646
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	7022098.cif
118240	2014-06-27	cif/7 Fixing a few Z/formula values	7022098.cif
89974	2013-11-17	cif/ Adding structures of 7022095, 7022096, 7022097, 7022098 via cif-deposit CGI script.	7022098.cif