Crystallography Open Database

Information card for entry 2006045

2006044 << 2006045 >> 2006046

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Coordinates	2006045.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5,11,17,23-Tetra-tert-butyl-25,27-bis((diethylthiocarbamoyl)- methoxy)-26,28-dihydroxycalix[4]arene
Formula	C56 H78 N2 O4 S2
Calculated formula	C56 H76 N2 O4 S2
SMILES	CCN(C(COc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)O)c3OCC(N(CC)CC)=S)C(C)(C)C)C(C)(C)C)=S)CC
Title of publication	A Calix[4]arene with Diethylthiocarbamoylmethyloxy Substituents in the 1,3 Positions
Authors of publication	Drew, M. G. B.; Beer, P. D.; Ogden, M. I.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	4
Pages of publication	472 - 474
a	12.815 ± 0.009 Å
b	14.798 ± 0.012 Å
c	15.584 ± 0.014 Å
α	82.648 ± 0.01°
β	77.869 ± 0.01°
γ	67.661 ± 0.01°
Cell volume	2669 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1193
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for all reflections	0.2928
Weighted residual factors for significantly intense reflections	0.244
Goodness-of-fit parameter for all reflections	0.615
Goodness-of-fit parameter for significantly intense reflections	0.602
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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