Crystallography Open Database

Information card for entry 7110832

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Structure parameters

Formula	C34 H54 As2 Mn2 N4
Calculated formula	C34 H54 As2 Mn2 N4
SMILES	[As]12[N]3([As]4[N]5([Mn]6789([N]1([Mn]1%10%11%1235[cH]3[cH]%12[cH]%11[cH]%10[cH]13)C1CCCCC1)([N]24C1CCCCC1)[cH]1[cH]6[cH]7[cH]8[cH]91)C1CCCCC1)C1CCCCC1
Title of publication	The paramagnetic, heterometallic manganese cubanes [{E2(NCy)4}(MnCp)2] (Cy = C6H11, Cp = C5H5, E = As, Sb)
Authors of publication	Bashall, Alan; McPartlin, Mary; Beswick, Michael A.; Kidd, Sara J.; Palmer, Julie S.; Raithby, Paul R.; Rawson, Jeremy M.; Wright, Dominic S.; Ehlenberg, Helmut
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	9
Pages of publication	749
a	10.336 ± 0.002 Å
b	17.095 ± 0.006 Å
c	20.506 ± 0.005 Å
α	90°
β	103.99 ± 0.02°
γ	90°
Cell volume	3515.8 ± 1.7 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.1015
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110832.cif
180222	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08.	7110832.cif
95949	2014-01-28	cif/ Adding structures of 7110832, 7110833 via cif-deposit CGI script.	7110832.cif