Crystallography Open Database

Information card for entry 7022128

Preview

Coordinates	7022128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 B F2 N2 O2
Calculated formula	C21 H17 B F2 N2 O2
SMILES	F[B]1(F)OC2=C3C(c4n(C3Oc3c2cc(C(C)C)cc3)ccc4)=c2[n]1ccc2
Title of publication	Luminescent N,O-chelated chroman-BF2 complexes: structural variants of BODIPY.
Authors of publication	Singh, Roop Shikha; Yadav, Mahendra; Gupta, Rakesh Kumar; Pandey, Rampal; Pandey, Daya Shankar
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	5
Pages of publication	1696 - 1707
a	6.2233 ± 0.0015 Å
b	21.974 ± 0.005 Å
c	13.118 ± 0.003 Å
α	90°
β	91.286 ± 0.004°
γ	90°
Cell volume	1793.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0828
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.16
Weighted residual factors for all reflections included in the refinement	0.196
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
179926 (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 7/02/21.	7022128.cif
89984	2013-11-17	cif/ Adding structures of 7022124, 7022125, 7022126, 7022127, 7022128, 7022129 via cif-deposit CGI script.	7022128.cif