Crystallography Open Database

Information card for entry 1549631

Preview

Coordinates	1549631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H81 B Fe N3 P3 Si2
Calculated formula	C47 H81 B Fe N3 P3 Si2
SMILES	[Fe]12([P](C(C)C)(c3c(cccc3)[B]([H]2)(c2c(P(C(C)C)C(C)C)cccc2)c2c([P]1(C(C)C)C(C)C)cccc2)C(C)C)(NN1[Si](C)(CC[Si]1(C)C)C)C#[N]C(C)(C)C
Title of publication	Electrophile-promoted Fe-to-N<sub>2</sub> hydride migration in highly reduced Fe(N<sub>2</sub>)(H) complexes.
Authors of publication	Deegan, Meaghan M.; Peters, Jonas C.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	29
Pages of publication	6264 - 6270
a	11.3085 ± 0.0005 Å
b	24.2407 ± 0.0012 Å
c	37.5101 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	10282.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.97 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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
228622 (current)	2019-11-17	cif/ Updating files of 1549629, 1549630, 1549631, 1549632, 1549633 Original log message: Adding full bibliography for 1549629--1549633.cif.	1549631.cif
208726	2018-06-29	cif/ Adding structures of 1549629, 1549630, 1549631, 1549632, 1549633 via cif-deposit CGI script.	1549631.cif