Crystallography Open Database

Information card for entry 2208381

2208380 << 2208381 >> 2208382

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Structure parameters

Chemical name	25,27-bis(benzyloxy)-26,28-dihydroxycalix[4]arene
Formula	C42 H36 O4
Calculated formula	C42 H36 O4
SMILES	C1c2c(O)c(Cc3c(OCc4ccccc4)c(Cc4c(O)c(Cc5c(OCc6ccccc6)c1ccc5)ccc4)ccc3)ccc2
Title of publication	A monoclinic polymorph of 25,27-bis(benzyloxy)-26,28-dihydroxycalix[4]arene
Authors of publication	Bolte, Michael
Journal of publication	Acta Crystallographica Section E
Year of publication	2006
Journal volume	62
Journal issue	3
Pages of publication	o957 - o959
a	11.25 ± 0.001 Å
b	15.38 ± 0.001 Å
c	18.616 ± 0.002 Å
α	90°
β	95.31 ± 0.01°
γ	90°
Cell volume	3207.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.1054
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1448
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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