Crystallography Open Database

Information card for entry 7717098

Preview

Coordinates	7717098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H63 Br2 Mn2 O6 P4 Si2
Calculated formula	C58 H63 Br2 Mn2 O6 P4 Si2
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	46.5632 ± 0.0009 Å
b	14.5689 ± 0.0003 Å
c	19.2839 ± 0.0003 Å
α	90°
β	111.76 ± 0.001°
γ	90°
Cell volume	12149.6 ± 0.4 Å³
Cell temperature	111 ± 2 K
Ambient diffraction temperature	111 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1544
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	7717098.cif
294910	2024-09-27	cif/ Adding structures of 7717098, 7717099, 7717100, 7717101 via cif-deposit CGI script.	7717098.cif