Crystallography Open Database

Information card for entry 4119545

4119544 << 4119545 >> 4119546

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Coordinates	4119545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H65 B Fe N2 P2 Si3
Calculated formula	C42 H65 B Fe N2 P2 Si3
SMILES	[Fe]12([P](C(C)C)(c3c(cccc3)[B](c3c([P]1(C(C)C)C(C)C)cccc3)(c1ccccc1)[H]2)C(C)C)N([SiH2]c1ccccc1)N1[Si](C)(C)CC[Si]1(C)C
Title of publication	H-H and Si-H Bond Addition to Fe\τbNNR2 Intermediates Derived from N2
Authors of publication	Daniel L. M. Suess; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	4938 - 4941
a	10.167 ± 0.015 Å
b	12.843 ± 0.012 Å
c	18.21 ± 0.03 Å
α	99.79 ± 0.05°
β	95.23 ± 0.05°
γ	101.42 ± 0.05°
Cell volume	2277 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1547
Weighted residual factors for all reflections included in the refinement	0.1615
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.073 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178966 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119545.cif
103703	2014-03-06	cif/ Adding structures of 4119545 via cif-deposit CGI script.	4119545.cif