Crystallography Open Database

Information card for entry 4108721

Preview

Coordinates	4108721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H52 B Li N2 O2
Calculated formula	C34 H52 B Li N2 O2
SMILES	B1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[Li]([O]1CCCC1)[O]1CCCC1
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	11.5625 ± 0.001 Å
b	19.603 ± 0.002 Å
c	28.941 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6559.8 ± 1 Å³
Cell temperature	103.15 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0874
Weighted residual factors for significantly intense reflections	0.1634
Weighted residual factors for all reflections included in the refinement	0.1642
Goodness-of-fit parameter for all reflections included in the refinement	1.223
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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