Crystallography Open Database

Information card for entry 1551068

Preview

Coordinates	1551068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H93 Fe2 N5
Calculated formula	C69 H93 Fe2 N5
SMILES	[Fe]123([Fe]4(n5c(C=[N]4c4c(cccc4C(C)C)C(C)C)ccc5c4c(cc(cc4C(C)C)C(C)C)C(C)C)([H]2)[H]3)(n2c(ccc2c2c(cc(cc2C(C)C)C(C)C)C(C)C)C=[N]1c1c(cccc1C(C)C)C(C)C)[n]1ccccc1
Title of publication	Hydroboration of terminal olefins with pinacolborane catalyzed by new 2-iminopyrrolyl iron(II) complexes
Authors of publication	Gomes, Pedro T.; Cruz, Tiago Carpinteiro; Pereira, Laura C. J.; Waerenborgh, João Carlos; Veiros, Luis F.
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	14.0411 ± 0.0013 Å
b	16.3354 ± 0.0014 Å
c	17.4433 ± 0.0018 Å
α	107.001 ± 0.004°
β	92.917 ± 0.004°
γ	100.939 ± 0.004°
Cell volume	3732.4 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
215222 (current)	2019-05-17	cif/ Adding structures of 1551065, 1551066, 1551067, 1551068 via cif-deposit CGI script.	1551068.cif