Crystallography Open Database

Information card for entry 1559917

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Structure parameters

Formula	C46 H54 N4 O4
Calculated formula	C46 H54 N4 O4
SMILES	n1c([nH]c(c1c1ccc(cc1)c1[nH]c(nc1c1ccccc1)c1c(cc(cc1C)C)C)c1ccccc1)c1c(cc(cc1C)C)C.OC.OC.OC.OC
Title of publication	Exploring Broad Molecular Derivatization as Tool in Selective Fluorescent Detection of Mercury(II) by a Series of Large Stokes Shift 1,4-Bis(5-phenyl-1H-imidazol-4-yl)benzenes
Authors of publication	Aouina, Aroua; Oloyede, Hammed Olawale; Akong, Raymond Akong; Abdelhak, Jawher; Görls, Helmar; Plass, Winfried; Eseola, Abiodun Omokehinde
Journal of publication	Industrial & Engineering Chemistry Research
Year of publication	2020
Journal volume	59
Journal issue	52
Pages of publication	22398 - 22412
a	15.8859 ± 0.0003 Å
b	18.0676 ± 0.0003 Å
c	29.0581 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	8340.3 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559917.cif
260400	2021-01-04	cif/ Adding structures of 1559917, 1559918, 1559919, 1559920, 1559921, 1559922 via cif-deposit CGI script.	1559917.cif