Crystallography Open Database

Information card for entry 4304188

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Coordinates	4304188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H43 Fe N5
Calculated formula	C33 H43 Fe N5
SMILES	[Fe]12([N](=C(C)c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)c1c(cccc1C(C)C)C(C)C)[N]#N
Title of publication	Multiple Pathways for Dinitrogen Activation during the Reduction of an Fe Bis(iminepyridine) Complex
Authors of publication	Jennifer Scott; Indu Vidyaratne; Ilia Korobkov; Sandro Gambarotta; Peter H. M. Budzelaar
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	896 - 911
a	8.497 ± 0.004 Å
b	17.87 ± 0.009 Å
c	20.213 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	3069 ± 3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1179
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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