Crystallography Open Database

Information card for entry 7156893

Preview

Coordinates	7156893.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	NKS_RCS_ALA
Formula	C12 H14 B F2 N O3
Calculated formula	C12 H14 B F2 N O3
Title of publication	BODIPY analogues: synthesis and photophysical studies of difluoro boron complexes from 2-aminotropone scaffolds through N,O-chelation.
Authors of publication	Palai, Bibhuti Bhusana; Soren, Ramachandra; Sharma, Nagendra K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	26
Pages of publication	6497 - 6505
a	13.5273 ± 0.0005 Å
b	7.7581 ± 0.0004 Å
c	24.7812 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2600.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1296
Residual factor for significantly intense reflections	0.0922
Weighted residual factors for significantly intense reflections	0.2806
Weighted residual factors for all reflections included in the refinement	0.3336
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225120 (current)	2019-11-08	cif/ Updating files of 7156891, 7156892, 7156893, 7156894, 7156895, 7156896 Original log message: Adding full bibliography for 7156891--7156896.cif.	7156893.cif
215706	2019-06-05	cif/ Adding structures of 7156891, 7156892, 7156893, 7156894, 7156895, 7156896 via cif-deposit CGI script.	7156893.cif