Crystallography Open Database

Information card for entry 7023644

Preview

Coordinates	7023644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 N4 O
Calculated formula	C10 H8 N4 O
SMILES	c1(ncnc2n(C)cnc12)c1ccco1
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	7.4259 ± 0.0002 Å
b	17.6396 ± 0.0005 Å
c	6.8688 ± 0.0002 Å
α	90°
β	98.245 ± 0.002°
γ	90°
Cell volume	890.44 ± 0.04 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0497
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179941 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/36.	7023644.cif
90593	2013-11-18	cif/ Adding structures of 7023643, 7023644, 7023645, 7023646 via cif-deposit CGI script.	7023644.cif