Crystallography Open Database

Information card for entry 4345638

Preview

Coordinates	4345638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 B Fe N7
Calculated formula	C27 H38 B Fe N7
SMILES	[Fe]12(#N)=C3N([B](N4C=1N(C=C4)C(C)(C)C)(N1C=2N(C=C1)C(C)(C)C)c1ccccc1)C=CN3C(C)(C)C
Title of publication	Spectroscopic and Computational Studies of Spin States of Iron(IV) Nitrido and Imido Complexes.
Authors of publication	Bucinsky, Lukas; Breza, Martin; Lee, Wei-Tsung; Hickey, Anne K.; Dickie, Diane A.; Nieto, Ismael; DeGayner, Jordan A.; Harris, T. David; Meyer, Karsten; Krzystek, J.; Ozarowski, Andrew; Nehrkorn, Joscha; Schnegg, Alexander; Holldack, Karsten; Herber, Rolfe H.; Telser, Joshua; Smith, Jeremy M.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	8
Pages of publication	4752 - 4769
a	9.7987 ± 0.0012 Å
b	17.6065 ± 0.0016 Å
c	15.976 ± 0.002 Å
α	90°
β	91.458 ± 0.01°
γ	90°
Cell volume	2755.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2307
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	0.79
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
196113 (current)	2017-05-05	cif/ Updating files of 4345638 Original log message: Adding full bibliography for 4345638.cif.	4345638.cif
195207	2017-04-06	cif/ Adding structures of 4345638 via cif-deposit CGI script.	4345638.cif