Crystallography Open Database

Information card for entry 4329488

Preview

Coordinates	4329488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H104 Cl N6 O4 Sc
Calculated formula	C70 H104 Cl N6 O4 Sc
SMILES	[Sc](Cl)([O]1CCCC1)([O]1CCCC1)(N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1.O1CCCC1
Title of publication	Bis(imidazolin-2-iminato) Rare Earth Metal Complexes: Synthesis, Structural Characterization, and Catalytic Application
Authors of publication	Alexandra G. Trambitas; Daniel Melcher; Larissa Hartenstein; Peter W. Roesky; Constantin Daniliuc; Peter G. Jones; Matthias Tamm
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6753 - 6761
a	39.1283 ± 0.0018 Å
b	12.5508 ± 0.0003 Å
c	27.2569 ± 0.0011 Å
α	90°
β	99.461 ± 0.004°
γ	90°
Cell volume	13203.6 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1175
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	0.876
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179397 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94.	4329488.cif
78545	2013-04-02	cif/ Adding structures of 4329488 via cif-deposit CGI script.	4329488.cif