Crystallography Open Database

Information card for entry 7022127

Preview

Coordinates	7022127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 B F2 N2 O2
Calculated formula	C19 H13 B F2 N2 O2
SMILES	[B]1(F)(F)[n]2cccc2=C2C3=C(O1)c1cc(C)ccc1OC3n1c2ccc1
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	12.4354 ± 0.0007 Å
b	16.4185 ± 0.0009 Å
c	7.8451 ± 0.0005 Å
α	90°
β	99.368 ± 0.005°
γ	90°
Cell volume	1580.38 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.0688
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
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.	7022127.cif
89984	2013-11-17	cif/ Adding structures of 7022124, 7022125, 7022126, 7022127, 7022128, 7022129 via cif-deposit CGI script.	7022127.cif