Crystallography Open Database

Information card for entry 4110031

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Coordinates	4110031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H74 B2 N4
Calculated formula	C54 H74 B2 N4
Title of publication	A Stable Neutral Diborene Containing a BB Double Bond
Authors of publication	Yuzhong Wang; Brandon Quillian; Pingrong Wei; Chaitanya S. Wannere; Yaoming Xie; R. Bruce King; Henry F. Schaefer; Paul V. R. Schleyer; Gregory H. Robinson
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12412 - 12413
a	12.3979 ± 0.0016 Å
b	21.067 ± 0.003 Å
c	39.689 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	10366 ± 2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.3218
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1861
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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