Crystallography Open Database

Information card for entry 2104179

Preview

Coordinates	2104179.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	N^4^-Methyl-N^4^-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
Formula	C12 H12 N6
Calculated formula	C12 H12 N6
SMILES	[nH]1ncc2c(N(c3ccccc3)C)nc(nc12)N
Title of publication	Anhydrous <i>versus</i> hydrated <i>N</i>^4^-substituted 1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4,6-diamines: hydrogen bonding in two and three dimensions
Authors of publication	Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section B
Year of publication	2008
Journal volume	64
Journal issue	5
Pages of publication	610 - 622
a	10.6661 ± 0.0012 Å
b	7.7279 ± 0.0009 Å
c	14.359 ± 0.002 Å
α	90°
β	100.071 ± 0.007°
γ	90°
Cell volume	1165.3 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.1023
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1692
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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