Crystallography Open Database

Information card for entry 7240915

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Coordinates	7240915.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 Br2 I2 N4 O2 Zn
Calculated formula	C24 H18 Br2 I2 N4 O2 Zn
SMILES	Ic1ccc(cc1)C(=O)Nc1cc[n]([Zn](Br)(Br)[n]2ccc(cc2)NC(=O)c2ccc(I)cc2)cc1
Title of publication	The combination of halogen and hydrogen bonding: a versatile tool in coordination chemistry
Authors of publication	Uriel Rubio, Santiago; González, Lucía; Graus, Sara; Tejedor, Rosa María; Chantapally, Anjana; Serrano, Jose Luis
Journal of publication	CrystEngComm
Year of publication	2020
a	9.7184 ± 0.0002 Å
b	27.7576 ± 0.0006 Å
c	9.8707 ± 0.0002 Å
α	90°
β	91.04 ± 0.002°
γ	90°
Cell volume	2662.28 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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