Crystallography Open Database

Information card for entry 1547213

Preview

Coordinates	1547213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 N12 O12
Calculated formula	C16 H20 N12 O12
SMILES	O=c1c(N(=O)=O)cnc([O-])[nH]1.O=C1C(N(=O)=O)=CNC(=O)N1.O=c1[nH]ccc(N)n1.O=c1[nH]ccc(N)[nH+]1.O.O
Title of publication	Solid-phase molecular recognition of cytosine based on proton-transfer reaction. Part II. supramolecular architecture in the cocrystals of cytosine and its 5-Fluoroderivative with 5-Nitrouracil
Authors of publication	Gustavo Portalone
Journal of publication	Chemistry Central Journal
Year of publication	2011
Journal volume	5
Pages of publication	51
a	12.7424 ± 0.0009 Å
b	17.4112 ± 0.0007 Å
c	21.0833 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4677.6 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1339
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.164
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200978 (current)	2017-09-18	cif/ Adding structures of 1547213 via cif-deposit CGI script.	1547213.cif