Crystallography Open Database

Information card for entry 7024265

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Structure parameters

Formula	C22 H25 Mn N2 O5
Calculated formula	C22 H25 Mn N2 O5
SMILES	c12ccccc1C=[N]1CC(C[N]3=Cc4c(cccc4)O[Mn]413([O]=C(CCCC)O4)O2)O
Title of publication	Is there really a diagnostically useful relationship between the carbon-oxygen stretching frequencies in metal carboxylate complexes and their coordination mode?
Authors of publication	Martínez, David; Motevalli, Majid; Watkinson, Michael
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	2
Pages of publication	446 - 455
a	17.354 ± 0.002 Å
b	13.042 ± 0.002 Å
c	9.36 ± 0.003 Å
α	90°
β	95.17 ± 0.02°
γ	90°
Cell volume	2109.8 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1064
Residual factor for significantly intense reflections	0.0925
Weighted residual factors for significantly intense reflections	0.3106
Weighted residual factors for all reflections included in the refinement	0.327
Goodness-of-fit parameter for all reflections included in the refinement	1.51
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7024265.cif
179947	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/42.	7024265.cif
92325	2014-01-12	cif/ Adding structures of 7024265, 7024266, 7024267, 7024268, 7024269 via cif-deposit CGI script.	7024265.cif