Crystallography Open Database

Information card for entry 4516833

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Structure parameters

Common name	[Mn4(Hdtim)4(H2O)8]
Chemical name	2014/6
Formula	C20 H24 Mn4 N40 O8
Calculated formula	C20 H24 Mn4 N40 O8
SMILES	c12c3c4c5n6[Mn]7([n]4c[nH]3)([OH2])([OH2])n3c4c8c(c9nnnn79)[nH]c[n]8[Mn]7(n8c(c9c%10c%11[n]([Mn]%12(n%13c%14c%15c(c%16nnnn%12%16)[nH]c[n]%15[Mn](n1nnn2)([n]5nn6)([n]%14nn%13)([OH2])[OH2])([n]%10c[nH]9)([OH2])[OH2])nnn7%11)nnn8)([n]4nn3)([OH2])[OH2]
Title of publication	Nitrogen-Rich Tetranuclear Metal Complex as a New Structural Motif for Energetic Materials.
Authors of publication	Xu, Jian-Gang; Wang, Shuai-Hua; Zhang, Ming-Jian; Sun, Cai; Xiao, Yu; Li, Rong; Zheng, Fa-Kun; Guo, Guo-Cong; Huang, Jin-Shun
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	1
Pages of publication	346 - 352
a	7.581 ± 0.002 Å
b	16.404 ± 0.004 Å
c	16.285 ± 0.005 Å
α	90°
β	102.321 ± 0.006°
γ	90°
Cell volume	1978.5 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1437
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516833.cif
239577	2019-11-24	cif/ Adding structures of 4516833 via cif-deposit CGI script.	4516833.cif