Crystallography Open Database

Information card for entry 7112660

Preview

Coordinates	7112660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H102 Fe2 N4 O2 Si4 Y2
Calculated formula	C66 H102 Fe2 N4 O2 Si4 Y2
SMILES	[Y]1234(N([Si](C)(C)C(C)(C)C)[c]56[cH]7[Fe]89%10%11%12%135([cH]6[cH]8[cH]79)[c]5([cH]%10[cH]%11[cH]%12[cH]%135)N1[Si](C)(C)C(C)(C)C)([O]1CCCC1)[CH]1=[CH]2[CH]3=[CH]4C2=C1[CH]1[Y]345(N([Si](C)(C)C(C)(C)C)[c]67[cH]8[Fe]9%10%11%12%13%146([cH]8[cH]9[cH]7%10)[c]6([cH]%14[cH]%13[cH]%12[cH]%116)N3[Si](C)(C)C(C)(C)C)([O]3CCCC3)[CH]2=[C]24C=CC=C[C]=152
Title of publication	Group 3 metal stilbene complexes: synthesis, reactivity, and electronic structure studies
Authors of publication	Wenliang Huang; Paul M. Abukhalil; Saeed I. Khan; Paula L. Diaconescu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5221
a	15.097 ± 0.008 Å
b	26.925 ± 0.015 Å
c	20.626 ± 0.011 Å
α	90°
β	108.031 ± 0.006°
γ	90°
Cell volume	7972 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
180240 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26.	7112660.cif
111532	2014-04-24	cif/ Adding structures of 7112658, 7112659, 7112660, 7112661, 7112662 via cif-deposit CGI script.	7112660.cif