Crystallography Open Database

Information card for entry 4514699

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Coordinates	4514699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H41 Br1.02 Fe P3
Calculated formula	C30 H41 Br1.0251 Fe P3
Title of publication	Light Enhanced Fe-Mediated Nitrogen Fixation: Mechanistic Insights Regarding H<sub>2</sub> Elimination, HER, and NH<sub>3</sub> Generation.
Authors of publication	Schild, Dirk J.; Peters, Jonas C.
Journal of publication	ACS catalysis
Year of publication	2019
Journal volume	9
Journal issue	5
Pages of publication	4286 - 4295
a	9.4966 ± 0.001 Å
b	9.593 ± 0.0008 Å
c	17.63 ± 0.003 Å
α	101.894 ± 0.006°
β	96.481 ± 0.006°
γ	102.236 ± 0.004°
Cell volume	1515.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.97 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.0573
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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