Crystallography Open Database

Information card for entry 7023643

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Structure parameters

Formula	C10 H8 N4 S
Calculated formula	C10 H8 N4 S
SMILES	s1cccc1c1ncnc2c1ncn2C
Title of publication	6-Substituted purines containing thienyl or furyl substituents as artificial nucleobases for metal-mediated base pairing.
Authors of publication	Sinha, Indranil; Kösters, Jutta; Hepp, Alexander; Müller, Jens
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	45
Pages of publication	16080 - 16089
a	10.5026 ± 0.0002 Å
b	19.8758 ± 0.0004 Å
c	9.4612 ± 0.0002 Å
α	90°
β	96.053 ± 0.001°
γ	90°
Cell volume	1963.99 ± 0.07 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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