Crystallography Open Database

Information card for entry 2242477

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Structure parameters

Chemical name	Tetramethanollithium 5,11,17,23-tetra-<i>tert</i>-butyl-25,26,27-trihydroxy-28-oxidocalix[4]arene methanol monosolvate
Formula	C49 H75 Li O9
Calculated formula	C49 H75 Li O9
SMILES	c1(cc2c(c(c1)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O-])C(C)(C)C.C[OH][Li]([OH]C)([OH]C)[OH]C.CO
Title of publication	Crystal structure of a supramolecular lithium complex of <i>p</i>-<i>tert</i>-butylcalix[4]arene
Authors of publication	Yamada, Manabu; Gandhi, Muniyappan Rajiv; Akimoto, Kazuhiko; Hamada, Fumio
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	5
Pages of publication	575 - 579
a	12.8434 ± 0.0004 Å
b	20.0919 ± 0.0006 Å
c	19.3168 ± 0.0006 Å
α	90°
β	92.561 ± 0.002°
γ	90°
Cell volume	4979.7 ± 0.3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1909
Weighted residual factors for all reflections included in the refinement	0.2032
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
207563 (current)	2018-04-30	cif/ hkl/ Adding structures of 2242477 via cif-deposit CGI script.	2242477.cif 2242477.hkl