Crystallography Open Database

Information card for entry 4118111

Preview

Coordinates	4118111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H77 B N4
Calculated formula	C54 H77 B N4
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	12.4807 ± 0.0007 Å
b	23.1679 ± 0.0012 Å
c	17.7375 ± 0.001 Å
α	90°
β	91.1 ± 0.001°
γ	90°
Cell volume	5127.9 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0703
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1375
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4118111.html