Crystallography Open Database

Information card for entry 7031563

Preview

Coordinates	7031563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 B F2 N3
Calculated formula	C25 H18 B F2 N3
SMILES	[B]1(F)(F)[n]2cccc2=C(c2n1ccc2)C#Cc1ccc2n(c3c(c2c1)cccc3)CC
Title of publication	Carbazole-BODIPY conjugates: design, synthesis, structure and properties.
Authors of publication	Misra, Rajneesh; Jadhav, Thaksen; Dhokale, Bhausaheb; Gautam, Prabhat; Sharma, Rekha; Maragani, Ramesh; Mobin, Shaikh M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	34
Pages of publication	13076
a	30.902 ± 0.0009 Å
b	8.2967 ± 0.0002 Å
c	15.5348 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3982.88 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
180021 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/15.	7031563.cif
121686	2014-08-08	cif/ Updating files of 7031561, 7031562, 7031563 Original log message: Adding full bibliography for 7031561--7031563.cif.	7031563.cif
118974	2014-07-04	cif/ Adding structures of 7031561, 7031562, 7031563 via cif-deposit CGI script.	7031563.cif