Crystallography Open Database

Information card for entry 7717099

Preview

Coordinates	7717099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Br D6 Mn O4 P2 Si
Calculated formula	C31 H28 Br D6 Mn O4 P2 Si
Title of publication	Manganese 2-phosphinophosphinine precatalysts for methanol/ethanol upgrading to isobutanol.
Authors of publication	Ward, Daniel J.; Marseglia, Margot; Saccomando, Daniel J.; Walker, Gary; Mansell, Stephen M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	40
Pages of publication	16598 - 16609
a	10.7367 ± 0.0002 Å
b	11.603 ± 0.0002 Å
c	13.8932 ± 0.0003 Å
α	69.511 ± 0.001°
β	83.775 ± 0.001°
γ	80.424 ± 0.001°
Cell volume	1596.34 ± 0.05 Å³
Cell temperature	101 K
Ambient diffraction temperature	101 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296590 (current)	2024-12-06	cif/ Updating files of 7717098, 7717099, 7717100, 7717101 Original log message: Adding full bibliography for 7717098--7717101.cif.	7717099.cif
294910	2024-09-27	cif/ Adding structures of 7717098, 7717099, 7717100, 7717101 via cif-deposit CGI script.	7717099.cif