Crystallography Open Database

Information card for entry 2102033

2102032 << 2102033 >> 2102034

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Coordinates	2102033.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,6,9,16,19,22-Hexa-azatricyclo[22.2.2.211,14]triconta-1(26),11(29), 12,14(30),24,27-hexaene ‒ 4,4'-Biphenol ‒Water (1/3/2)
Formula	C60 H72 N6 O8
Calculated formula	C60 H71.9996 N6 O8
Title of publication	3,6,9,16,19,22-Hexaazatricyclo[22.2.2.2^11,14^]triconta-1(26),11(29),12,14(30),24,27-hexaene, C~24~H~38~N~6~, as a building block in supramolecular chemistry: structures in two and three dimensions
Authors of publication	Glidewell, Christopher; Ferguson, George; Lough, Alan J.; Gregson, Richard M.
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	2
Pages of publication	287 - 298
a	12.3442 ± 0.0004 Å
b	7.6496 ± 0.0003 Å
c	29.1745 ± 0.0009 Å
α	90°
β	110.686 ± 0.002°
γ	90°
Cell volume	2577.29 ± 0.16 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
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	0.1037
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	0.844
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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