Crystallography Open Database

Information card for entry 7052203

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Structure parameters

Formula	C28 H24 N6
Calculated formula	C28 H24 N6
SMILES	CC(=N\N=C(C(=N/N=C(\C)c1ccccn1)c1ccccc1)c1ccccc1)/c1ccccn1
Title of publication	A monoaqua zinc complex. Unique acid dissociation behaviour
Authors of publication	Drew, Michael G. B.; Parui, Debarati; De, Senjuti; Chowdhury, Shubhamoy; Datta, Dipankar
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	10
Pages of publication	1763
a	9.884 ± 0.014 Å
b	11.444 ± 0.014 Å
c	12.684 ± 0.017 Å
α	74.4 ± 0.01°
β	77.902 ± 0.01°
γ	66.15 ± 0.01°
Cell volume	1256 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1483
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1646
Weighted residual factors for all reflections included in the refinement	0.2038
Goodness-of-fit parameter for all reflections included in the refinement	0.67
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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