Crystallography Open Database

Information card for entry 7061511

Preview

Coordinates	7061511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 Cl N4 O S
Calculated formula	C15 H9 Cl N4 O S
SMILES	s1c2c(nc1NC(=O)c1nc3n(c1)c(Cl)ccc3)cccc2
Title of publication	Imidazopyridine–fluoride interaction: solvent-switched AIE effects via S⋯O conformational locking
Authors of publication	Kumari, Annu; Dehaen, Wim; Chopra, Deepak; Dey, Swapan
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	22
Pages of publication	10628 - 10636
a	8.0687 ± 0.0008 Å
b	6.5157 ± 0.0005 Å
c	26.9123 ± 0.0017 Å
α	90°
β	90.204 ± 0.007°
γ	90°
Cell volume	1414.9 ± 0.2 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1044
Residual factor for significantly intense reflections	0.0902
Weighted residual factors for significantly intense reflections	0.2512
Weighted residual factors for all reflections included in the refinement	0.2578
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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