Crystallography Open Database

Information card for entry 7717101

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Coordinates	7717101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H30 Br Mn O5 P2 Si
Calculated formula	C25 H30 Br Mn O5 P2 Si
Title of publication	Manganese 2-Phosphinophosphinine Precatalysts for Methanol/Ethanol Upgrading to Isobutanol
Authors of publication	Ward, Daniel James; Marseglia, Margot; Saccomando, Daniel J.; Walker, Gary; Mansell, Stephen M.
Journal of publication	Dalton Transactions
Year of publication	2024
a	14.2627 ± 0.0003 Å
b	13.7362 ± 0.0003 Å
c	14.3867 ± 0.0003 Å
α	90°
β	95.774 ± 0.001°
γ	90°
Cell volume	2804.27 ± 0.1 Å³
Cell temperature	107 ± 2 K
Ambient diffraction temperature	107 K
Number of distinct elements	7
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	0.028
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.0685
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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