Crystallography Open Database

Information card for entry 7216236

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Structure parameters

Formula	C4 H9 Ca Cl2 N3 O11
Calculated formula	C4 H9 Ca Cl2 N3 O11
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	7.042 ± 0.002 Å
b	10.068 ± 0.003 Å
c	10.415 ± 0.003 Å
α	63.28 ± 0.02°
β	83.44 ± 0.02°
γ	86.87 ± 0.02°
Cell volume	655.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216236.cif
180493	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62.	7216236.cif
115049	2014-06-02	cif/ Adding structures of 7216235, 7216236, 7216237, 7216238, 7216239, 7216240 via cif-deposit CGI script.	7216236.cif