Crystallography Open Database

Information card for entry 4506040

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Structure parameters

Formula	C32 H40 Mn N2 O12
Calculated formula	C32 H40 Mn N2 O12
SMILES	[Mn](OC(=O)C1CCC(CN2C(=O)c3ccccc3C2=O)CC1)(OC(=O)C1CCC(CN2C(=O)c3ccccc3C2=O)CC1)([OH2])([OH2])([OH2])[OH2]
Title of publication	Metal(II) Complexes Derived from Conformation Flexible Cyclic Imide Tethered Carboxylic Acids: Syntheses, Supramolecular Structures, and Molecular Properties
Authors of publication	Singh, Devendra; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	4
Pages of publication	2109
a	5.452 ± 0.0004 Å
b	6.3891 ± 0.0004 Å
c	45.711 ± 0.003 Å
α	90°
β	91.796 ± 0.003°
γ	90°
Cell volume	1591.49 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0566
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.382
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4506040.cif
179596	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/60.	4506040.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506040.cif
57481	2012-05-18	cif/ Adding structures of 4506040 via cif-deposit CGI script.	4506040.cif