Crystallography Open Database

Information card for entry 1549310

Preview

Coordinates	1549310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H103 K Mn O14
Calculated formula	C50 H103 K Mn O14
SMILES	[Mn](=O)(OC(C(C)(C)C)(C)C(C)(C)C)(OC(C(C)(C)C)(C(C)(C)C)C)OC(C(C)(C)C)(C(C)(C)C)C.[K]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1CC[O]5CC[O]6CC[O]7CC[O]8CC1
Title of publication	Structurally characterized terminal manganese(iv) oxo tris(alkoxide) complex.
Authors of publication	Halbach, Robert L.; Gygi, David; Bloch, Eric D.; Anderson, Bryce L.; Nocera, Daniel G.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	19
Pages of publication	4524 - 4528
a	11.5253 ± 0.0008 Å
b	16.1662 ± 0.0011 Å
c	16.7311 ± 0.0012 Å
α	81.943 ± 0.001°
β	88.463 ± 0.001°
γ	69.635 ± 0.001°
Cell volume	2892.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 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	0.0939
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228741 (current)	2019-11-17	cif/ Updating files of 1549310, 1549311, 1549312 Original log message: Adding full bibliography for 1549310--1549312.cif.	1549310.cif
207482	2018-04-26	cif/ Adding structures of 1549310, 1549311, 1549312 via cif-deposit CGI script.	1549310.cif