Crystallography Open Database

Information card for entry 7061512

Preview

Coordinates	7061512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 Cl N5 O
Calculated formula	C15 H10 Cl N5 O
SMILES	Clc1n2c(nc(c2)C(=O)Nc2[nH]c3c(n2)cccc3)ccc1
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	6.5832 ± 0.0008 Å
b	7.6795 ± 0.001 Å
c	13.7007 ± 0.0013 Å
α	97.024 ± 0.009°
β	91.925 ± 0.009°
γ	96.046 ± 0.01°
Cell volume	682.87 ± 0.14 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1089
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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