Crystallography Open Database

Information card for entry 7014605

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Structure parameters

Formula	C80 H79 Cl4 N5 O3
Calculated formula	C80 H79 Cl4 N5 O3
SMILES	ClCCl.ClCCl.O1c2cccc(c2)CN(Cc2c3c(cc4c2cccc4)cccc3)CCN2CCN(Cc3cc(OCCN(CCOc4cc(CN(CC2)Cc2c5c(cc6c2cccc6)cccc5)ccc4)CC1)ccc3)Cc1c2c(cccc2)cc2ccccc12
Title of publication	Cryptand derived fluorescence signaling systems for sensing Hg(II) ion: A comparative study.
Authors of publication	Sadhu, Kalyan K.; Sen, Susan; Bharadwaj, Parimal K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	3
Pages of publication	726 - 734
a	11.97 ± 0.005 Å
b	13.569 ± 0.005 Å
c	21.61 ± 0.005 Å
α	74.456 ± 0.005°
β	87.681 ± 0.005°
γ	84.415 ± 0.005°
Cell volume	3365 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1004
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.192
Weighted residual factors for all reflections included in the refinement	0.2354
Goodness-of-fit parameter for all reflections included in the refinement	0.849
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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