Crystallography Open Database

Information card for entry 4517672

Preview

Coordinates	4517672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H105 Fe2 N5
Calculated formula	C67 H105 Fe2 N5
Title of publication	Seeking Heteroatom-Rich Compounds: Synthetic and Mechanistic Studies into Iron Catalyzed Dehydrocoupling of Silanes
Authors of publication	Gasperini, Danila; King, Andrew K.; Coles, Nathan T.; Mahon, Mary F.; Webster, Ruth L.
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	6102 - 6112
a	13.7862 ± 0.0002 Å
b	21.4855 ± 0.0003 Å
c	21.9569 ± 0.0003 Å
α	90°
β	94.382 ± 0.001°
γ	90°
Cell volume	6484.7 ± 0.16 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
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	0.0571
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257017 (current)	2020-10-04	cif/ Updating files of 4517672 Original log message: Adding full bibliography for 4517672.cif.	4517672.cif
252096	2020-05-17	cif/ Adding structures of 4517672 via cif-deposit CGI script.	4517672.cif