Crystallography Open Database

Information card for entry 2241606

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Structure parameters

Chemical name	<i>trans</i>-Bis(diethanolamine-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')manganese(II) bis(3-aminobenzoate)
Formula	C22 H34 Mn N4 O8
Calculated formula	C22 H34 Mn N4 O8
SMILES	c1(cc(ccc1)N)C(=O)[O-].C1C[NH]2CC[OH][Mn]342([OH]1)[NH](CC[OH]3)CC[OH]4.c1(cc(ccc1)N)C(=O)[O-]
Title of publication	Crystal structure of <i>trans</i>-bis(diethanolamine-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')manganese(II) bis(3-aminobenzoate)
Authors of publication	Ibragimov, Aziz B.; Zakirov, Bakhtiyar S.; Ashurov, Jamshid M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	4
Pages of publication	502 - 504
a	10.612 ± 0.0004 Å
b	10.8219 ± 0.0004 Å
c	21.7591 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2498.86 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181917 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/16.	2241606.cif 2241606.hkl
178198	2016-03-15	cif/ hkl/ Adding structures of 2241606 via cif-deposit CGI script.	2241606.cif 2241606.hkl