Crystallography Open Database

Information card for entry 4023568

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Structure parameters

Formula	C61 H76 N4 O7
Calculated formula	C61 H76 N4 O7
SMILES	OC.O(c1c2Cc3c(O)c(Cc4c(OCC(=O)NCc5ncccc5)c(cc(c4)C(C)(C)C)Cc4c(O)c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)CC(=O)NCc1ncccc1
Title of publication	Experimental and Computational Studies of Selective Recognition of Hg^2+^ by Amide Linked Lower Rim 1,3-Dibenzimidazole Derivative of Calix[4]arene: Species Characterization in Solution and that in the Isolated Complex, Including the Delineation of the Nanostructures
Authors of publication	Roymon Joseph; Balaji Ramanujam; Amitabha Acharya; Anupam Khutia; Chebrolu P. Rao
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	5745 - 5758
a	22.288 Å
b	21.722 Å
c	22.3 Å
α	90°
β	93.24°
γ	90°
Cell volume	10778.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.176
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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