Crystallography Open Database

Information card for entry 4075438

Preview

Coordinates	4075438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H78 B N4 O Si Y
Calculated formula	C50 H78 B N4 O Si Y
SMILES	[Y]123([O]4CCCC4)([N]4(CC[N]1(C(C)C)CC[N]2(C(C)C)CC4)CCN3C(C)(C)C)C[Si](C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Cationic Group 3 Alkyl Complexes with Isopropyl-Substituted Triazacyclononane-amide Ligands: Synthesis, Structure, and Thermal Decomposition Processes
Authors of publication	Bambirra, Sergio; Meetsma, Auke; Hessen, Bart; Bruins, Andries P.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	14
Pages of publication	3486
a	12.1829 ± 0.0006 Å
b	13.652 ± 0.0007 Å
c	14.8613 ± 0.0008 Å
α	86.335 ± 0.001°
β	88.358 ± 0.001°
γ	78.635 ± 0.001°
Cell volume	2418 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178643 (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 4/07/54.	4075438.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075438.cif
49242	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075438 via cif-deposit CGI script.	4075438.cif