Crystallography Open Database

Information card for entry 4123095

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Coordinates	4123095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H53 Fe N2 O Sc Si2
Calculated formula	C33 H53 Fe N2 O Sc Si2
SMILES	[Sc]1(N([Si](C)(C)C(C)(C)C)[c]2([cH]3[cH]4[cH]5[cH]62)[Fe]34562789[C]%10([cH]9[cH]7[cH]8[cH]2%10)N1[Si](C)(C)C(C)(C)C)([O]1CCCC1)c1ccccc1C
Title of publication	Bimetallic Cleavage of Aromatic C-H Bonds by Rare-Earth-Metal Complexes.
Authors of publication	Huang, Wenliang; Dulong, Florian; Khan, Saeed I.; Cantat, Thibault; Diaconescu, Paula L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141208061549006
a	14.381 ± 0.002 Å
b	14.514 ± 0.002 Å
c	17.253 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3601.1 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0675
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1634
Weighted residual factors for all reflections included in the refinement	0.1744
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179032 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30.	4123095.cif
128642	2014-12-13	cif/ Adding structures of 4123093, 4123094, 4123095, 4123096, 4123097, 4123098, 4123099, 4123100, 4123101, 4123102, 4123103, 4123104 via cif-deposit CGI script.	4123095.cif