Crystallography Open Database

Information card for entry 7061514

Preview

Coordinates	7061514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H48 Cl N5 O3 S
Calculated formula	C31 H48 Cl N5 O3 S
SMILES	s1c(N=C([O-])c2nc3n(c2)c(Cl)ccc3)nc2ccccc12.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O
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	23.0412 ± 0.0009 Å
b	9.3628 ± 0.0004 Å
c	15.739 ± 0.0007 Å
α	90°
β	98.319 ± 0.004°
γ	90°
Cell volume	3359.7 ± 0.2 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1523
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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