Crystallography Open Database

Information card for entry 1540546

Preview

Coordinates	1540546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H40 B F Mg N6
Calculated formula	C24 H40 B F Mg N6
SMILES	[Mg]12(F)[n]3n(c(cc3C(C)(C)C)C)[BH](n3[n]1c(cc3C)C(C)(C)C)n1[n]2c(cc1C)C(C)(C)C
Title of publication	Synthesis, structure and reactivity of a terminal magnesium fluoride compound, [TpBut,Me]MgF: hydrogen bonding, halogen bonding and C‒F bond formation
Authors of publication	Rauch, Michael; Ruccolo, Serge; Mester, John Paul; Rong, Yi; Parkin, Gerard
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	142
a	9.422 ± 0.003 Å
b	30.397 ± 0.009 Å
c	9.544 ± 0.003 Å
α	90°
β	98.992 ± 0.004°
γ	90°
Cell volume	2699.8 ± 1.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0696
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
175925 (current)	2016-02-05	cif/ Updating files of 1540545, 1540546, 1540547, 1540548 Original log message: Adding full bibliography for 1540545--1540548.cif.	1540546.cif
170375	2015-11-18	cif/ Adding structures of 1540545, 1540546, 1540547, 1540548 via cif-deposit CGI script.	1540546.cif