Crystallography Open Database

Information card for entry 4118988

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Structure parameters

Formula	C42 H58 B F N2 O2
Calculated formula	C42 H58 B F N2 O2
SMILES	[B]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)(F)OC(=O)c1ccccc1
Title of publication	Synthesis and Characterization of B-Heterocyclic π-Radical and Its Reactivity as a Boryl Radical
Authors of publication	Yoshitaka Aramaki; Hideki Omiya; Makoto Yamashita; Koji Nakabayashi; Shin-ichi Ohkoshi; Kyoko Nozaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	19989 - 19992
a	23.803 ± 0.006 Å
b	24.237 ± 0.005 Å
c	16.56 ± 0.004 Å
α	90°
β	125.035 ± 0.003°
γ	90°
Cell volume	7823 ± 3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1629
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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