Crystallography Open Database

Information card for entry 4088093

Preview

Coordinates	4088093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H77 Fe N4 P2
Calculated formula	C78 H77 Fe N4 P2
Title of publication	Synthesis and Electronic Structure of Iron Borate Betaine Complexes as a Route to Single-Component Iron Ethylene Oligomerization and Polymerization Catalysts
Authors of publication	Schaefer, Brian A.; Margulieux, Grant W.; Tiedemann, Margaret A.; Small, Brooke L.; Chirik, Paul J.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	23
Pages of publication	5615
a	19.3168 ± 0.0012 Å
b	14.8689 ± 0.0009 Å
c	24.9609 ± 0.0014 Å
α	90°
β	101.112 ± 0.002°
γ	90°
Cell volume	7034.9 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0796
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1735
Weighted residual factors for all reflections included in the refinement	0.1839
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237260 (current)	2019-11-24	cif/ Adding structures of 4088093, 4088094, 4088095, 4088096 via cif-deposit CGI script.	4088093.cif