Crystallography Open Database

Information card for entry 4507245

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Structure parameters

Formula	C6 H7 N5
Calculated formula	C6 H7 N5
SMILES	Nc1ncnc2n(C)cnc12
Title of publication	Hoogsteen‒Watson‒Crick 9-Methyladenine:1-Methylthymine Complex: Charge Density Study in the Context of Crystal Engineering and Nucleic Acid Base Pairing
Authors of publication	Jarzembska, Katarzyna N.; Goral, Anna M.; Gajda, Roman; Dominiak, Paulina M.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	1
Pages of publication	239
a	7.4877 ± 0.0005 Å
b	12.2678 ± 0.0006 Å
c	7.6797 ± 0.0005 Å
α	90°
β	112.11 ± 0.007°
γ	90°
Cell volume	653.56 ± 0.08 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0275
Weighted residual factors for all reflections included in the refinement	0.0275
Goodness-of-fit parameter for all reflections included in the refinement	1.262
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4507245.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4507245.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507245.cif
73865	2013-02-21	cif/ Adding structures of 4507245 via cif-deposit CGI script.	4507245.cif