Crystallography Open Database

Information card for entry 2105167

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Structure parameters

Formula	C6 H7 N3 O3
Calculated formula	C6 H7 N3 O3
SMILES	N1C(=O)NC(=O)C=C1NC(=O)C
Title of publication	Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites
Authors of publication	Tutughamiarso, Maya; Egert, Ernst
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	4
Pages of publication	444 - 452
a	11.4303 ± 0.0012 Å
b	7.1695 ± 0.0008 Å
c	8.9753 ± 0.0011 Å
α	90°
β	102.194 ± 0.009°
γ	90°
Cell volume	718.93 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1052
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	0.853
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
201972 (current)	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2105167.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105167.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105167.cif
65858	2012-09-06	cif/ Adding structures of 2105166, 2105167, 2105168, 2105169, 2105170, 2105171 via cif-deposit CGI script.	2105167.cif