Crystallography Open Database

Information card for entry 7216239

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Coordinates	7216239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H80 Ca2 Cl4 N12 O34
Calculated formula	C36 H74 Ca2 Cl4 N12 O33.999
Title of publication	Ca2+ metal ion adducts with cytosine, cytidine and cytidine 5’-monophosphate. A comprehensive study of calcium reactivity towards building units of nucleic acids.
Authors of publication	Marino, Nadia; Armentano, Donatella; Zanchini, Claudia; De Munno, G.
Journal of publication	CrystEngComm
Year of publication	2014
a	12.2222 ± 0.0005 Å
b	12.6202 ± 0.0003 Å
c	12.6332 ± 0.0003 Å
α	103.712 ± 0.001°
β	109.206 ± 0.001°
γ	108.164 ± 0.001°
Cell volume	1618.41 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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