Crystallography Open Database

Information card for entry 1570809

Preview

Coordinates	1570809.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>trans</i>-Bis(4-amino-3-nitrobenzoato-κ<i>O</i>)bis(4-amino-3-nitrobenzoic acid-κ<i>O</i>)diaquamanganese(II) dihydrate
Formula	C28 H30 Mn N8 O20
Calculated formula	C28 H30 Mn N8 O20
SMILES	c1(cc(c(N)cc1)N(=O)=O)C(=O)O[Mn]([O]=C(c1cc(N(=O)=O)c(N)cc1)O)([OH2])(OC(=O)c1cc(c(cc1)N)N(=O)=O)([O]=C(c1cc(N(=O)=O)c(N)cc1)O)[OH2].O.O
Title of publication	Synthesis and structure of trans-bis(4-amino-3-nitrobenzoato-κO)bis(4-amino-3-nitrobenzoic acid-κO)diaquamanganese(II) dihydrate
Authors of publication	Narmanova, Feruza S.; Turaev, Khayit Kh.; Ibragimov, Aziz B.; Ashurov, Jamshid M.
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	1
Pages of publication	x240040
a	7.0419 ± 0.0001 Å
b	19.2513 ± 0.0003 Å
c	12.7175 ± 0.0002 Å
α	90°
β	100.513 ± 0.002°
γ	90°
Cell volume	1695.12 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1570809.cif
289171	2024-01-20	cif/ Adding structures of 1570809 via cif-deposit CGI script.	1570809.cif