Crystallography Open Database

Information card for entry 4118560

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Structure parameters

Formula	C77 H69 B4 Cl3 O12
Calculated formula	C77 H69 B4 Cl3 O12
Title of publication	Controlled Self-Assembly of Multiple Diastereomeric Macrocyclic Boronic Esters Composed of Two Chiral Units
Authors of publication	Suguru Ito; Kosuke Ono; Nobuharu Iwasawa
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	13962 - 13965
a	14.3811 ± 0.0003 Å
b	16.3836 ± 0.0003 Å
c	16.3956 ± 0.0003 Å
α	98.414 ± 0.001°
β	112.011 ± 0.001°
γ	93.432 ± 0.001°
Cell volume	3515.1 ± 0.12 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.2595
Residual factor for significantly intense reflections	0.1093
Weighted residual factors for significantly intense reflections	0.281
Weighted residual factors for all reflections included in the refinement	0.3968
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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