Crystallography Open Database

Information card for entry 4026164

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Coordinates	4026164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 B Cl N4 O2
Calculated formula	C20 H20 B Cl N4 O2
Title of publication	A Hypervalent Pentacoordinate Boron Compound with an N-B-N Three-Center Four-Electron Bond
Authors of publication	Yuichi Hirano; Satoshi Kojima; Yohsuke Yamamoto
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	2123 - 2131
a	16.1669 ± 0.0009 Å
b	9.9131 ± 0.0005 Å
c	11.3102 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1812.62 ± 0.17 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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