Crystallography Open Database

Information card for entry 1557498

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Structure parameters

Formula	C10 H22 Cr K N2 O12
Calculated formula	C10 H22 Cr K N2 O12
SMILES	C(=O)O[Cr](OC=O)(OC=O)(OC=O)(OC=O)OC=O.[K+].[NH3+]CC.C(C)[NH3+]
Title of publication	Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites
Authors of publication	Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2020
a	8.2348 ± 0.0007 Å
b	8.2099 ± 0.0009 Å
c	12.359 ± 0.008 Å
α	90°
β	94.507 ± 0.017°
γ	90°
Cell volume	833 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1457
Residual factor for significantly intense reflections	0.1047
Weighted residual factors for significantly intense reflections	0.2983
Weighted residual factors for all reflections included in the refinement	0.3379
Goodness-of-fit parameter for all reflections included in the refinement	1.883
Diffraction radiation wavelength	0.41115 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557498.cif
249096	2020-03-06	cif/ Adding structures of 1557490, 1557491, 1557492, 1557493, 1557494, 1557495, 1557496, 1557497, 1557498, 1557499, 1557500 via cif-deposit CGI script.	1557498.cif