Crystallography Open Database

Information card for entry 7054066

Preview

Coordinates	7054066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 B Cl F2 N2
Calculated formula	C9 H6 B Cl F2 N2
SMILES	ClC1=c2[n]([B](F)(F)n3c1ccc3)ccc2
Title of publication	meso-Aryloxy and meso-arylaza linked BODIPY dimers: synthesis, structures and properties
Authors of publication	Misra, Rajneesh; Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	8
Pages of publication	3579
a	7.6805 ± 0.0003 Å
b	13.5584 ± 0.0004 Å
c	9.0977 ± 0.0003 Å
α	90°
β	101.345 ± 0.004°
γ	90°
Cell volume	928.88 ± 0.06 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	0.0263
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
180094 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/40.	7054066.cif
121732	2014-08-08	cif/ Updating files of 7054066, 7054067, 7054068, 7054069 Original log message: Adding full bibliography for 7054066--7054069.cif.	7054066.cif
109640	2014-04-17	cif/ Adding structures of 7054066, 7054067, 7054068, 7054069 via cif-deposit CGI script.	7054066.cif