Crystallography Open Database

Information card for entry 4108729

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Structure parameters

Formula	C33 H41 B N2 O
Calculated formula	C33 H41 B N2 O
SMILES	B1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(=O)c1ccccc1
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	12.66 ± 0.006 Å
b	15.48 ± 0.008 Å
c	14.755 ± 0.007 Å
α	90°
β	90.479 ± 0.002°
γ	90°
Cell volume	2892 ± 2 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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