Crystallography Open Database

Information card for entry 1553995

Preview

Structure parameters

Formula	C10 H16 B F12 N O4
Calculated formula	C10 H16 B F12 N O4
SMILES	FC(F)(F)CO[B](OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F.[NH2+](C)C
Title of publication	Dihydrogen bond intermediated alcoholysis of dimethylamine-borane in nonaqueous media.
Authors of publication	Golub, Igor E.; Gulyaeva, Ekaterina S.; Filippov, Oleg A.; Dyadchenko, Victor P.; Belkova, Natalia V.; Epstein, Lina M.; Arkhipov, Dmitry E.; Shubina, Elena S.
Journal of publication	The journal of physical chemistry. A
Year of publication	2015
Journal volume	119
Journal issue	16
Pages of publication	3853 - 3868
a	9.4694 ± 0.0008 Å
b	13.2943 ± 0.0011 Å
c	14.0325 ± 0.0012 Å
α	90°
β	90.038 ± 0.002°
γ	90°
Cell volume	1766.5 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0875
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553995.cif
236398	2019-11-24	cif/ Adding structures of 1553995 via cif-deposit CGI script.	1553995.cif