Crystallography Open Database

Information card for entry 7031889

Preview

Coordinates	7031889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H83 Cl4 Mn4 N19 O24
Calculated formula	C78 H83 Cl4 Mn4 N19 O24
Title of publication	Helicity inversion and redox chemistry of chiral manganese(ii) cubanes.
Authors of publication	Deville, Claire; Granelli, Matteo; Downward, Alan M.; Besnard, Céline; Guenée, Laure; Williams, Alan F.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	34
Pages of publication	12917
a	24.259 ± 0.002 Å
b	17.5767 ± 0.001 Å
c	11.3099 ± 0.0009 Å
α	90°
β	101.031 ± 0.006°
γ	90°
Cell volume	4733.4 ± 0.6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0744
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1839
Weighted residual factors for all reflections included in the refinement	0.1894
Goodness-of-fit parameter for all reflections included in the refinement	1.239
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7031635
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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