Crystallography Open Database

Information card for entry 7216238

Preview

Coordinates	7216238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H80 Ca4 Cl8 N24 O100
Calculated formula	C72 H88 Ca4 Cl N24 O60
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	21.7076 ± 0.0009 Å
b	21.7076 ± 0.0009 Å
c	59.216 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	27904 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	98
Hermann-Mauguin space group symbol	I 41 2 2
Hall space group symbol	I 4bw 2bw
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1704
Weighted residual factors for all reflections included in the refinement	0.1748
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180493 (current)	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.	7216238.cif
115049	2014-06-02	cif/ Adding structures of 7216235, 7216236, 7216237, 7216238, 7216239, 7216240 via cif-deposit CGI script.	7216238.cif