Crystallography Open Database

Information card for entry 1547638

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Structure parameters

Common name	C30H32Mn2N14B2F8
Formula	C30 H32 B2 F8 Mn2 N14
Calculated formula	C30 H32 B2 F8 Mn2 N14
SMILES	[Mn]1234([n]5ccccc5C=[N]1CCC[N]2=Cc1[n]3cccc1)N=N#[N][Mn]123([n]5ccccc5C=[N]1CCC[N]2=Cc1[n]3cccc1)N=N#[N]4.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Exploring the Inverse Magnetocaloric Effect in Discrete MnII Dimers
Authors of publication	Liu, Yang; Chen, Yan-Cong; Wu, Si-Guo; Li, Quan-Wen; Chen, Wen-Bin; Liu, Jun-Liang; Tong, Ming-Liang
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2017
Journal volume	121
Journal issue	41
Pages of publication	22727
a	9.3323 ± 0.001 Å
b	16.1831 ± 0.0015 Å
c	12.3918 ± 0.0012 Å
α	90°
β	95.304 ± 0.003°
γ	90°
Cell volume	1863.5 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.097
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.2067
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547638.cif
202764	2017-11-07	cif/ Updating files of 1547637, 1547638 Original log message: Adding full bibliography for 1547637--1547638.cif.	1547638.cif
201856	2017-10-08	cif/ Adding structures of 1547638 via cif-deposit CGI script.	1547638.cif