Crystallography Open Database

Information card for entry 4506022

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Coordinates	4506022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H3 Ca N O4
Calculated formula	C7 H3 Ca N O4
Title of publication	Effect of Ligand Structural Isomerism in Formation of Calcium Coordination Networks
Authors of publication	Plonka, Anna M.; Banerjee, Debasis; Parise, John B.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	5
Pages of publication	2460
a	18.5021 ± 0.0005 Å
b	18.5021 ± 0.0005 Å
c	11.901 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	3528.22 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0286
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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