Crystallography Open Database

Information card for entry 7050113

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Structure parameters

Formula	C71 H86 Cl2 N2 O7 S16
Calculated formula	C71 H86 Cl2 N2 O7 S16
SMILES	C1(=C(SC(=C2SC(=C(S2)SCC(=O)NCCOc2c3Cc4c(c(Cc5cc(cc(Cc6cc(cc(Cc2cc(c3)C(C)(C)C)c6O)C(C)(C)C)c5OCCNC(=O)CSC2=C(SC(=C3SC(=C(SC)S3)SC)S2)SC)C(C)(C)C)cc(c4)C(C)(C)C)O)SC)S1)SC)SC.C(Cl)Cl.O
Title of publication	A calixarene‒amide‒tetrathiafulvalene assembly for the electrochemical detection of anions
Authors of publication	Zhao, Bang-Tun; Blesa, María-Jesús; Mercier, Nicolas; Le Derf, Franck; Sallé, Marc
Journal of publication	New Journal of Chemistry
Year of publication	2005
Journal volume	29
Journal issue	9
Pages of publication	1164
a	23.106 ± 0.003 Å
b	12.3869 ± 0.0012 Å
c	31.118 ± 0.004 Å
α	90°
β	108.952 ± 0.014°
γ	90°
Cell volume	8423.5 ± 1.9 Å³
Cell temperature	103 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2719
Residual factor for significantly intense reflections	0.2311
Weighted residual factors for significantly intense reflections	0.4728
Weighted residual factors for all reflections included in the refinement	0.4906
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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