Crystallography Open Database

Information card for entry 4118109

Preview

Coordinates	4118109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 Be Cl2 N2
Calculated formula	C27 H36 Be Cl2 N2
Title of publication	Carbene-Stabilized Beryllium Borohydride
Authors of publication	Robert J. Gilliard; Mariham Y. Abraham; Yuzhong Wang; Pingrong Wei; Yaoming Xie; Brandon Quillian; Henry F. Schaefer; Paul v. R. Schleyer; Gregory H. Robinson
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	9953 - 9955
a	10.4308 ± 0.0009 Å
b	18.1887 ± 0.0015 Å
c	15.4186 ± 0.0013 Å
α	90°
β	101.419 ± 0.001°
γ	90°
Cell volume	2867.4 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1284
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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