Crystallography Open Database

Information card for entry 4069563

Preview

Coordinates	4069563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H71 N2 Sc Si2
Calculated formula	C41 H71 N2 Sc Si2
SMILES	[Sc]1(N(C(=CC(=[N]1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C[Si](C)(C)C)C[Si](C)(C)C
Title of publication	Metalation-Resistant β-Diketiminato Ligands for Thermally Robust Organoscandium Complexes
Authors of publication	Kenward, Alyson L.; Ross, Jennifer A.; Piers, Warren E.; Parvez, Masood
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	13
Pages of publication	3625
a	10.554 ± 0.002 Å
b	11.027 ± 0.003 Å
c	20.204 ± 0.006 Å
α	83.646 ± 0.013°
β	88.72 ± 0.014°
γ	75.618 ± 0.015°
Cell volume	2263.6 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
178584 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/95.	4069563.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069563.cif
40339	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069563 via cif-deposit CGI script.	4069563.cif