Crystallography Open Database

Information card for entry 4304712

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Structure parameters

Formula	C44 H48 Fe N4
Calculated formula	C44 H48 Fe N4
Title of publication	Bis(α-diimine)iron Complexes: Electronic Structure Determination by Spectroscopy and Broken Symmetry Density Functional Theoretical Calculations
Authors of publication	Nicoleta Muresan; Connie C. Lu; Meenakshi Ghosh; Jonas C. Peters; Megumi Abe; Lawrence M. Henling; Thomas Weyhermöller; Eckhard Bill; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	4579 - 4590
a	14.1374 ± 0.0003 Å
b	13.7276 ± 0.0003 Å
c	19.2999 ± 0.0005 Å
α	90°
β	96.481 ± 0.003°
γ	90°
Cell volume	3721.64 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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