Crystallography Open Database

Information card for entry 8106574

Preview

Coordinates	8106574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Mn N6 O7
Calculated formula	C20 H20 Mn N6 O7
SMILES	[Mn]123([n]4[nH]ccc4C(=O)O2)([n]2[nH]ccc2C(=O)O3)[n]2cccc3c2c2[n]1cccc2cc3.O.O.O
Title of publication	Crystal structure of (1,10-phenanthroline-κ2 N,N′)-bis(1H-pyrazole-3-carboxylato-κ2 N,O)manganese(II) trihydrate, C20H20N6O7Mn
Authors of publication	Lei, Lü; Rudan, Huang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	473 - 475
a	10.317 ± 0.0009 Å
b	13.1061 ± 0.0012 Å
c	17.6919 ± 0.0015 Å
α	90°
β	108.231 ± 0.003°
γ	90°
Cell volume	2272.1 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0824
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
280580 (current)	2023-01-25	cif/ Adding structures of 8106574 via cif-deposit CGI script.	8106574.cif