Crystallography Open Database

Information card for entry 4106644

Preview

Coordinates	4106644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H43 B K N O6 Si
Calculated formula	C19 H43 B K N O6 Si
SMILES	[K]12345([N]6([BH2]CCCC6)[Si](C)(C)C)[O]7CC[O]3CC[O]4CC[O]5CC[O]1CC[O]2CC7
Title of publication	1,2-BN Cyclohexane: Synthesis, Structure, Dynamics, and Reactivity
Authors of publication	Wei Luo; Lev N. Zakharov; Shih-Yuan Liu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13006 - 13009
a	15.3393 ± 0.0011 Å
b	9.7577 ± 0.0007 Å
c	17.4261 ± 0.0013 Å
α	90°
β	98.999 ± 0.001°
γ	90°
Cell volume	2576.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178812 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66.	4106644.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106644.cif
53446	2012-04-19	cif/ Adding structures of 4106644 via cif-deposit CGI script.	4106644.cif