Crystallography Open Database

Information card for entry 7206219

7206218 << 7206219 >> 7206220

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Structure parameters

Formula	C9 H6 Br2 Cl2 N4 O2
Calculated formula	C9 H6 Br2 Cl2 N4 O2
SMILES	Clc1c(nc(N)c(Cl)c1)N.BrC1=C(Br)C(=O)NC1=O
Title of publication	Structures of hydro-, chloro-, and bromo-substituted maleimides and 2,6-diaminopyridines, and of some of their 1 : 1 heterodimers
Authors of publication	Pilati, Tullio; Cozzi, Franco
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	14
Pages of publication	4549
a	6.9498 ± 0.0008 Å
b	8.5107 ± 0.0011 Å
c	11.2025 ± 0.0012 Å
α	100.225 ± 0.012°
β	98.246 ± 0.011°
γ	95.329 ± 0.011°
Cell volume	640.56 ± 0.14 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0546
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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