Crystallography Open Database

Information card for entry 4108731

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Structure parameters

Formula	C31 H45 B N2 O2
Calculated formula	C31 H45 B N2 O2
SMILES	B1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(=O)OC(C)(C)C
Title of publication	Chemistry of Boryllithium: Synthesis, Structure, and Reactivity
Authors of publication	Yasutomo Segawa; Yuta Suzuki; Makoto Yamashita; Kyoko Nozaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16069 - 16079
a	9.3 ± 0.003 Å
b	12.312 ± 0.004 Å
c	25.655 ± 0.008 Å
α	90°
β	94.2715 ± 0.0014°
γ	90°
Cell volume	2929.4 ± 1.6 Å³
Cell temperature	103.15 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.189
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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