Crystallography Open Database

Information card for entry 4107574

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Structure parameters

Formula	C42 H52 B2 N4
Calculated formula	C42 H52 B2 N4
SMILES	[BH2]([BH2]=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Planar, Twisted, and Trans-Bent: Conformational Flexibility of Neutral Diborenes
Authors of publication	Yuzhong Wang; Brandon Quillian; Pingrong Wei; Yaoming Xie; Chaitanya S. Wannere; 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	2008
Journal volume	130
Pages of publication	3298 - 3299
a	32.1297 ± 0.0019 Å
b	10.7328 ± 0.0006 Å
c	23.9977 ± 0.0015 Å
α	90°
β	102.22 ± 0.001°
γ	90°
Cell volume	8087.9 ± 0.8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
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	0.127
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1999
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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