Crystallography Open Database

Information card for entry 7031636

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Coordinates	7031636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C122 H114 Mn4 N16 O17 P4
Calculated formula	C116 H96 Mn4 N16 O14 P4
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	28.4101 ± 0.0007 Å
b	16.1505 ± 0.0004 Å
c	27.3141 ± 0.0007 Å
α	90°
β	107.76 ± 0.003°
γ	90°
Cell volume	11935.5 ± 0.6 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.2186
Weighted residual factors for all reflections included in the refinement	0.2335
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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