Crystallography Open Database

Information card for entry 7102644

Preview

Coordinates	7102644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H32 B4 N4 O8
Calculated formula	C44 H32 B4 N4 O8
SMILES	[B@@]12(Oc3c(ccc[n]3[B@]3(c4ccccc4)Oc4c(ccc[n]4[B@@]4(c5ccccc5)Oc5c(ccc[n]5[B@]5(c6ccccc6)Oc6c(ccc[n]26)O5)O4)O3)O1)c1ccccc1
Title of publication	A new method for the synthesis of boronate macrocycles
Authors of publication	N.Christinat; R.Scopelliti; K.Severin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	10
Pages of publication	1158 - 1159
a	16.7128 ± 0.0008 Å
b	16.7128 ± 0.0008 Å
c	13.9916 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3908.1 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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