Crystallography Open Database

Information card for entry 4078005

Preview

Coordinates	4078005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H76 Al2 B2 Mg2 N12
Calculated formula	C45 H76 Al2 B2 Mg2 N12
SMILES	[Mg]12[n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C.[Al](C)(C)(C)C.c1(ccccc1)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	23.8478 ± 0.0011 Å
b	15.9582 ± 0.0008 Å
c	14.1111 ± 0.0007 Å
α	90°
β	102.063 ± 0.001°
γ	90°
Cell volume	5251.6 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.05
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4078005.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078005.cif
57665	2012-05-18	cif/ Adding structures of 4078005, 4078006, 4078007, 4078008, 4078009, 4078010, 4078011, 4078012 via cif-deposit CGI script.	4078005.cif