Crystallography Open Database

Information card for entry 1549311

Preview

Coordinates	1549311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H103 K Mn O13
Calculated formula	C50 H103 K Mn O13
SMILES	[Mn](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]4CC[O]6CC[O]2CC9)[O]1CC[O]3CC[O]5CC[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	11.3584 ± 0.0005 Å
b	17.2479 ± 0.0008 Å
c	29.111 ± 0.0013 Å
α	90°
β	91.552 ± 0.0009°
γ	90°
Cell volume	5701 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	5
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	0.118
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.2151
Weighted residual factors for all reflections included in the refinement	0.2413
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1549311.cif
207482	2018-04-26	cif/ Adding structures of 1549310, 1549311, 1549312 via cif-deposit CGI script.	1549311.cif