Crystallography Open Database

Information card for entry 1543427

Preview

Coordinates	1543427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 B Cl Mn N6
Calculated formula	C42 H44 B Cl Mn N6
SMILES	[Mn]12(Cl)=C3N([B](N4C=1N(C=C4)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)C=CN3c1c(cc(cc1C)C)C
Title of publication	A Low Spin Manganese(IV) Nitride Single Molecule Magnet.
Authors of publication	Ding, Mei; Cutsail, 3rd, George E; Aravena, Daniel; Amoza, Martín; Rouzières, Mathieu; Dechambenoit, Pierre; Losovyj, Yaroslav; Pink, Maren; Ruiz, Eliseo; Clérac, Rodolphe; Smith, Jeremy M.
Journal of publication	Chemical science
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	6132 - 6140
a	19.4894 ± 0.001 Å
b	16.2426 ± 0.0009 Å
c	49.107 ± 0.003 Å
α	90°
β	90.164 ± 0.003°
γ	90°
Cell volume	15545.2 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.1088
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
188065 (current)	2016-11-08	cif/ Updating files of 1543426, 1543427 Original log message: Adding full bibliography for 1543426--1543427.cif.	1543427.cif
186331	2016-09-10	cif/ Updating files of 1543426, 1543427 Original log message: Adding full bibliography for 1543426--1543427.cif.	1543427.cif
183365	2016-06-11	cif/ Adding structures of 1543426, 1543427 via cif-deposit CGI script.	1543427.cif