Crystallography Open Database

Information card for entry 4026566

Preview

Coordinates	4026566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 B F2 N3 O2
Calculated formula	C23 H22 B F2 N3 O2
SMILES	[B]1(F)(F)[n]2cccc2=C(c2n1c(cc2)c1[nH]ccc1)c1c(O)ccc(c1)C(C)(C)C.O
Title of publication	Synthesis of BF2 Complexes of Prodigiosin Type Oligopyrroles
Authors of publication	M. Rajeswara Rao; Manu D. Tiwari; Jayesh R. Bellare; M. Ravikanth
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7263 - 7268
a	14.5918 ± 0.0002 Å
b	14.5918 ± 0.0002 Å
c	21.0203 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4475.66 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Hermann-Mauguin space group symbol	P 42/n
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1858
Weighted residual factors for all reflections included in the refinement	0.197
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178444 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026566.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026566.cif
39529	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026566 via cif-deposit CGI script.	4026566.cif