Crystallography Open Database

Information card for entry 4088876

Preview

Coordinates	4088876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 Cl N4 Sc
Calculated formula	C42 H54 Cl N4 Sc
SMILES	[Sc]12(Cl)([N](=C(N1[C@@H](C)c1ccccc1)C(C)(C)C)[C@@H](C)c1ccccc1)[N](=C(N2[C@@H](C)c1ccccc1)C(C)(C)C)[C@@H](C)c1ccccc1
Title of publication	Enantiopure Amidinate Complexes of the Rare-Earth Elements
Authors of publication	Brunner, Tobias S.; Benndorf, Paul; Gamer, Michael T.; Knöfel, Nicolai; Gugau, Katharina; Roesky, Peter W.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	20
Pages of publication	3474
a	12.4537 ± 0.0013 Å
b	16.5826 ± 0.0016 Å
c	18.5953 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3840.2 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1441
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	0.902
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
237868 (current)	2019-11-24	cif/ Adding structures of 4088875, 4088876, 4088877, 4088878, 4088879, 4088880, 4088881, 4088882, 4088883, 4088884, 4088885 via cif-deposit CGI script.	4088876.cif