Crystallography Open Database

Information card for entry 7238528

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Coordinates	7238528.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cytosinium 4-hydroxyphenylacetate cytosine monohydrate
Formula	C16 H20 N6 O6
Calculated formula	C16 H20 N6 O6
Title of publication	Competition between the two-point and three-point synthon in cytosine‒carboxylic acid complexes
Authors of publication	Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	20
Pages of publication	7065
a	14.9164 ± 0.001 Å
b	12.3456 ± 0.0008 Å
c	19.9754 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3678.5 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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