Crystallography Open Database

Information card for entry 7045408

Preview

Coordinates	7045408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H62 Fe N5 O2 Si2
Calculated formula	C40 H62 Fe N5 O2 Si2
SMILES	c1cc(C(C)(C)C)[n]2n1c1c3c(cc(c1)C(C)(C)C)c1cc(cc4c1n3[Fe]2([n]1c(ccn41)C(C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C(C)(C)C
Title of publication	Synthesis and characterization of an iron complex bearing a hemilabile NNN-pincer for catalytic hydrosilylation of organic carbonyl compounds.
Authors of publication	Lin, Hsiu-Jung; Lutz, Sean; O'Kane, Catherine; Zeller, Matthias; Chen, Chun-Hsing; Al Assil, Talal; Lee, Wei-Tsung
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	10
Pages of publication	3243 - 3247
a	9.3471 ± 0.0011 Å
b	18.745 ± 0.003 Å
c	24.074 ± 0.003 Å
α	90°
β	91.099 ± 0.006°
γ	90°
Cell volume	4217.3 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1785
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	0.894
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
229233 (current)	2019-11-17	cif/ Updating files of 7045406, 7045407, 7045408 Original log message: Adding full bibliography for 7045406--7045408.cif.	7045408.cif
205686	2018-01-26	cif/ Adding structures of 7045406, 7045407, 7045408 via cif-deposit CGI script.	7045408.cif