Crystallography Open Database

Information card for entry 4075439

Preview

Coordinates	4075439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H88 B N4 O2 Si2 Y
Calculated formula	C50 H80 B N4 O Si2 Y
SMILES	[Y]123(N(C(C)(C)C)[Si]([N]51CC[N]2(CC[N]3(CC5)C(C)C)C(C)C)(C)C)([O]1CCCC1)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	17.775 ± 0.002 Å
b	20.181 ± 0.002 Å
c	30.309 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10872 ± 2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1218
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1444
Weighted residual factors for all reflections included in the refinement	0.1637
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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.	4075439.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075439.cif
49243	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075439 via cif-deposit CGI script.	4075439.cif