Crystallography Open Database

Information card for entry 7226151

Preview

Coordinates	7226151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 Br2 Cl Hg N3 O
Calculated formula	C15 H10 Br2 Cl Hg N3 O
SMILES	c1c[n](cc(C(=O)Nc2ccc(c3ccccc23)Cl)n1)[Hg](Br)Br
Title of publication	π-Stacking synthon repetitivity in coordination compounds
Authors of publication	Khavasi, Hamid Reza; Kavand, Sima
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	25
Pages of publication	4760
a	7.8587 ± 0.0009 Å
b	9.8104 ± 0.001 Å
c	11.5257 ± 0.0013 Å
α	76.986 ± 0.008°
β	80.953 ± 0.009°
γ	75.314 ± 0.009°
Cell volume	832.75 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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