Crystallography Open Database

Information card for entry 1551067

Preview

Coordinates	1551067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H42 Cl Fe N3
Calculated formula	C46 H42 Cl Fe N3
SMILES	[Fe]1(Cl)(n2c(c3c(c4ccccc4)cc(c4ccccc4)cc3c3ccccc3)ccc2C=[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	20.583 ± 0.004 Å
b	11.705 ± 0.003 Å
c	19.314 ± 0.004 Å
α	90°
β	116.648 ± 0.006°
γ	90°
Cell volume	4158.9 ± 1.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.2834
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.1937
Weighted residual factors for all reflections included in the refinement	0.2617
Goodness-of-fit parameter for all reflections included in the refinement	0.723
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.	1551067.cif