Crystallography Open Database

Information card for entry 4124418

Preview

Coordinates	4124418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H62 B2 Fe2 N14
Calculated formula	C66 H62 B2 Fe2 N14
SMILES	[BH]12n3c(cc(c4ccccc4)[n]3[Fe]([N]#[N][Fe]34[n]5c(cc(C)n5[BH](n5c(cc(c6ccccc6)[n]35)C)n3c(cc(c5ccccc5)[n]43)C)c3ccccc3)([n]3c(cc(C)n13)c1ccccc1)[n]1c(cc(C)n21)c1ccccc1)C.c1ccccc1
Title of publication	A Terminal N2 Complex of High-Spin Iron(I) in a Weak, Trigonal Ligand Field.
Authors of publication	McSkimming, Alex; Harman, W. Hill
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	28
Pages of publication	8940 - 8943
a	19.743 ± 0.0007 Å
b	13.7058 ± 0.0005 Å
c	22.0232 ± 0.0008 Å
α	90°
β	97.4449 ± 0.0006°
γ	90°
Cell volume	5909.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
154290 (current)	2015-09-04	cif/ Adding structures of 4124417, 4124418 via cif-deposit CGI script.	4124418.cif