Crystallography Open Database

Information card for entry 4023671

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Coordinates	4023671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H112 Cl8 N O8
Calculated formula	C82 H95 N O8
Title of publication	Synthesis and Reactivity of Functionalized Bridged m-Xylylenedioxycalix[6]arenes
Authors of publication	Hitos Galán; Alex Fragoso; Javier de Mendoza; Pilar Prados
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	7124 - 7131
a	13.8747 ± 0.0003 Å
b	17.3039 ± 0.0003 Å
c	20.3235 ± 0.0004 Å
α	68.474 ± 0.001°
β	76.656 ± 0.001°
γ	68.597 ± 0.001°
Cell volume	4199.51 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0906
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.207
Weighted residual factors for all reflections included in the refinement	0.2207
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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