Crystallography Open Database

Information card for entry 1543426

Preview

Coordinates	1543426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H48 B Mn N7 O0.5
Calculated formula	C44 H48 B Mn N7 O0.5
SMILES	[Mn]12(#N)=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.O1CCCC1
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	24.9817 ± 0.0018 Å
b	11.9639 ± 0.0009 Å
c	26.6933 ± 0.0019 Å
α	90°
β	95.7654 ± 0.0013°
γ	90°
Cell volume	7937.7 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1176
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1611
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
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.	1543426.cif
186331	2016-09-10	cif/ Updating files of 1543426, 1543427 Original log message: Adding full bibliography for 1543426--1543427.cif.	1543426.cif
183365	2016-06-11	cif/ Adding structures of 1543426, 1543427 via cif-deposit CGI script.	1543426.cif