Crystallography Open Database

Information card for entry 4339846

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Coordinates	4339846.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ca-5-aminoisophthalate
Formula	C8 H15 Ca N O9
Calculated formula	C8 H13 Ca N O9
Title of publication	A double helix is the repeating unit in a luminescent calcium 5-aminoisophthalate supramolecular edifice with water-filled hexagonal channels.
Authors of publication	Murugavel, Ramaswamy; Kumar, Parimal; Walawalkar, Mrinalini G.; Mathialagan, Ramyaa
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	17
Pages of publication	6828 - 6830
a	23.692 ± 0.0017 Å
b	23.692 ± 0.0017 Å
c	13.374 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	6501.2 ± 1 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	0.0814
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1752
Weighted residual factors for all reflections included in the refinement	0.1919
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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