Crystallography Open Database

Information card for entry 7709585

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Coordinates	7709585.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	betaine of aminoguanidine monohydrate
Formula	C2 H8 N4 O3
Calculated formula	C2 H8 N4 O3
SMILES	[O-]C(=O)N[NH+]=C(N)N.O
Title of publication	Approaching the isotropic spin-ladder regime: Structure and magnetism of all-pyrazine-bridged copper(II)-based antiferromagnetic ladders
Authors of publication	Monroe, Jeffrey C.; Carvajal, M.Angels; Landee, Christopher P.; Deumal, Mercè; Turnbull, Mark M.; Wikaira, Jan L.; Dawe, Louise N.
Journal of publication	Dalton Transactions
Year of publication	2022
a	9.1929 ± 0.0008 Å
b	4.838 ± 0.0005 Å
c	13.2467 ± 0.0011 Å
α	90°
β	93.073 ± 0.007°
γ	90°
Cell volume	588.3 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0627
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71065 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273074 (current)	2022-02-22	cif/ Adding structures of 7709585, 7709586, 7709587 via cif-deposit CGI script.	7709585.cif