Crystallography Open Database

Information card for entry 4104288

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Structure parameters

Formula	C123 H120 B6 N6 O12
Calculated formula	C123 H120 B6 N6 O12
SMILES	O1B2OCC3(C1)COB(OC3)c1ccc(cc1)c1ccc(cc1)C=NCc1c(c3c(c(c1CC)CN=Cc1ccc(c4ccc(B5OCC6(COB(OC6)c6ccc(c7ccc(C=NCc8c(c(c(c(c8CC)CN=Cc8ccc(cc8)c8ccc2cc8)CC)CN=Cc2ccc(cc2)c2ccc(B8OCC9(CO8)COB(OC9)c8ccc(cc8)c8ccc(cc8)C=NC3)cc2)CC)cc7)cc6)CO5)cc4)cc1)CC)CC
Title of publication	Synthesis of Molecular Nanostructures by Multicomponent Condensation Reactions in a Ball Mill
Authors of publication	Burçak Içli; Nicolas Christinat; Justus Tönnemann; Christian Schüttler; Rosario Scopelliti; Kay Severin
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	3154 - 3155
a	17.665 ± 0.008 Å
b	18.127 ± 0.01 Å
c	30.45 ± 0.03 Å
α	82.86 ± 0.07°
β	74.86 ± 0.06°
γ	63.57 ± 0.04°
Cell volume	8428 ± 11 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	0.2687
Residual factor for significantly intense reflections	0.1541
Weighted residual factors for significantly intense reflections	0.3645
Weighted residual factors for all reflections included in the refinement	0.4199
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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