Crystallography Open Database

Information card for entry 7022124

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Structure parameters

Formula	C18 H14 N2 O2
Calculated formula	C18 H14 N2 O2
SMILES	o1c2ccccc2c(=O)c(c1)C(c1[nH]ccc1)c1[nH]ccc1
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	9.7407 ± 0.0007 Å
b	11.6842 ± 0.0008 Å
c	14.5889 ± 0.0009 Å
α	102.85 ± 0.006°
β	104.501 ± 0.006°
γ	104.832 ± 0.006°
Cell volume	1479.3 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1018
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	0.815
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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