Crystallography Open Database

Information card for entry 4085791

Preview

Coordinates	4085791.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(PNP-tBu)ScNHAr(DMAP)2
Formula	C55 H77 N6 P2 Sc
Calculated formula	C55 H77 N6 P2 Sc
SMILES	c1cc(cc[n]1[Sc]12(c3c(c4cc(C)cc(c4N1)c1ccccc1)cccc3)([n]1ccc(cc1)N(C)C)n1c(C[P]2(C(C)(C)C)C(C)(C)C)ccc1C[P](C(C)(C)C)C(C)(C)C)N(C)C
Title of publication	C‒H Bond Activations by Monoanionic, PNP-Supported Scandium Dialkyl Complexes
Authors of publication	Levine, Daniel S.; Tilley, T. Don; Andersen, Richard A.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4647
a	23.181 ± 0.0009 Å
b	22.51 ± 0.0008 Å
c	25.2361 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	13168.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1899
Weighted residual factors for all reflections included in the refinement	0.2067
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
170109 (current)	2015-11-06	cif/ Updating files of 4085784, 4085785, 4085786, 4085787, 4085788, 4085789, 4085790, 4085791, 4085792 Original log message: Adding full bibliography for 4085784--4085792.cif.	4085791.cif
136832	2015-05-18	cif/ Adding structures of 4085784, 4085785, 4085786, 4085787, 4085788, 4085789, 4085790, 4085791, 4085792 via cif-deposit CGI script.	4085791.cif