Crystallography Open Database

Information card for entry 7022126

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Structure parameters

Formula	C18 H11 B F2 N2 O2
Calculated formula	C18 H11 B F2 N2 O2
SMILES	[B]1(F)(F)[n]2cccc2=C2C3=C(O1)c1ccccc1O[C@@H]3n1c2ccc1
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	7.5389 ± 0.0005 Å
b	9.8159 ± 0.0005 Å
c	9.8152 ± 0.0006 Å
α	90°
β	95.303 ± 0.005°
γ	90°
Cell volume	723.23 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	0.886
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7022126.cif
179926	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.	7022126.cif
89984	2013-11-17	cif/ Adding structures of 7022124, 7022125, 7022126, 7022127, 7022128, 7022129 via cif-deposit CGI script.	7022126.cif