Crystallography Open Database

Information card for entry 4078007

Preview

Coordinates	4078007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H43 B Mg N6
Calculated formula	C25 H43 B Mg N6
SMILES	C[Mg]12[n]3c(cc(C)n3[BH](n3c(cc(C(C)(C)C)[n]13)C)n1c(cc(C(C)(C)C)[n]21)C)C(C)(C)C
Title of publication	Tris(pyrazolyl)borate Complexes of the Alkaline-Earth Metals: Alkylaluminate Precursors and Schlenk-Type Rearrangements
Authors of publication	Michel, Olaf; Dietrich, H. Martin; Litlabø, Rannveig; Törnroos, Karl W.; Maichle-Mössmer, Cäcilia; Anwander, Reiner
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	3119
a	22.402 ± 0.004 Å
b	22.402 ± 0.004 Å
c	22.402 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	11242 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	220
Hermann-Mauguin space group symbol	I -4 3 d
Hall space group symbol	I -4bd 2c 3
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
178669 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/80.	4078007.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078007.cif
57665	2012-05-18	cif/ Adding structures of 4078005, 4078006, 4078007, 4078008, 4078009, 4078010, 4078011, 4078012 via cif-deposit CGI script.	4078007.cif