Crystallography Open Database

Information card for entry 7230092

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Structure parameters

Chemical name	SuperNova
Formula	C35 H41 Mn3 N5 O14
Calculated formula	C35 H41 Mn3 N5 O14
SMILES	c12c(cccc1)C1=[N]3[N]4=C(c5[n]6[Mn]74(O1)([OH]C)([N]1=C(c6ccc5)O[Mn]45([N]1=C(c1c(cccc1)O4)O7)([O]=C(C=C(O5)C)C)[OH]C)[OH]C)O[Mn]13(OC(=CC(=[O]1)C)C)(O2)[OH]C
Title of publication	A family of 3d metal clusters based on N–N single bonds bridged quasi-linear trinuclear cores: the Mn analogue displaying single-molecule magnet behavior
Authors of publication	Wang, Kai; Tang, Shen; Hu, Zhao-Bo; Zou, Hua-Hong; Wang, Xiao-Lu; Li, Yan; Zhang, Shu-Hua; Chen, Zi-Lu; Liang, Fu-Pei
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	12
Pages of publication	6218
a	17.0744 ± 0.0003 Å
b	20.5494 ± 0.0004 Å
c	11.4918 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4032.11 ± 0.13 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7230092.cif
206293	2018-02-08	cif/ Adding structures of 7230092, 7230093, 7230094, 7230095 via cif-deposit CGI script.	7230092.cif