Crystallography Open Database

Information card for entry 7112343

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Coordinates	7112343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H83 Cl4 N5 O4
Calculated formula	C63 H83 Cl4 N5 O4
SMILES	[Cl-].O=C(Nc1c(C#Cc2cc(ccc2)C#Cc2c(NC(=O)Nc3ccc(OC)cc3)ccc(c2)C(C)(C)C)cc(cc1)C(C)(C)C)Nc1ccc(OC)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)(Cl)Cl
Title of publication	Aryl C-H···Cl(-) hydrogen bonding in a fluorescent anion sensor.
Authors of publication	Tresca, Blakely W.; Zakharov, Lev N.; Carroll, Calden N.; Johnson, Darren W.; Haley, Michael M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	65
Pages of publication	7240 - 7242
a	24.2423 ± 0.0016 Å
b	25.3429 ± 0.0017 Å
c	9.7891 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	6014.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1674
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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