Crystallography Open Database

Information card for entry 4323052

Preview

Coordinates	4323052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H82 Mn3 O12
Calculated formula	C60 H82 Mn3 O12
SMILES	[Mn]12([C]3(=C(C=C(C=C3C)C)C)[Mn]3([C]4(=C(C=C(C=C4C)C)C)[Mn]4([O]3[C@H]3[C@@H]([C@H]5COC(C)(C)[O]45)O[C@H]4[C@@H]3OC(C)(C)O4)c3c(cc(cc3C)C)C)[O]1[C@H]1[C@@H]([C@H]3COC(C)(C)[O]23)O[C@H]2[C@@H]1OC(C)(C)O2)c1c(cc(cc1C)C)C
Title of publication	Diacetoneglucose Complexes of Manganese(II) and Iron(II) and Their Organometallic Derivatization
Authors of publication	Umberto Piarulli; Carlo Floriani; Nazzareno Re; Giuliana Gervasio; Davide Viterbo
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	5142 - 5148
a	10.289 ± 0.005 Å
b	20.878 ± 0.005 Å
c	14.015 ± 0.005 Å
α	90°
β	93.18 ± 0.02°
γ	90°
Cell volume	3006 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1044
Residual factor for significantly intense reflections	0.057
Weighted residual factors for all reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179333 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/30.	4323052.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323052.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323052.cif
22006	2011-06-30	../uploads/cif-deposit/cod/cif Adding structures of 4323052 via cif-deposit CGI script.	4323052.cif