Crystallography Open Database

Information card for entry 4506017

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Coordinates	4506017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H19 Ca4 N5 O17
Calculated formula	C31 H19 Ca4 N5 O17
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	17.7443 ± 0.001 Å
b	9.094 ± 0.0005 Å
c	22.8204 ± 0.0016 Å
α	90°
β	110.655 ± 0.007°
γ	90°
Cell volume	3445.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	0.821
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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