Crystallography Open Database

Information card for entry 7022129

Preview

Structure parameters

Formula	C21 H18 N2 O2
Calculated formula	C21 H18 N2 O2
SMILES	O1c2c(C(=O)C3=C(c4n(C13)ccc4)c1[nH]ccc1)cc(cc2)C(C)C
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	9.2128 ± 0.0009 Å
b	9.6112 ± 0.0007 Å
c	10.0583 ± 0.0006 Å
α	77.842 ± 0.006°
β	71.347 ± 0.007°
γ	88.204 ± 0.007°
Cell volume	824.29 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1445
Weighted residual factors for all reflections included in the refinement	0.1564
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	7022129.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.	7022129.cif
89984	2013-11-17	cif/ Adding structures of 7022124, 7022125, 7022126, 7022127, 7022128, 7022129 via cif-deposit CGI script.	7022129.cif