Crystallography Open Database

Information card for entry 7721111

Preview

Coordinates	7721111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H9 Br Cu N2 O5
Calculated formula	C9 H9 Br Cu N2 O5
Title of publication	A Ligand in the Metal Salt Sea: Extreme Metal-to-Ligand Ratios and the Thermodynamic Driving Force of the Halogen Bond
Authors of publication	Yardan, Alper
Journal of publication	Dalton Transactions
Year of publication	2026
a	11.122 ± 0.005 Å
b	10.569 ± 0.004 Å
c	6.673 ± 0.002 Å
α	94.65 ± 0.03°
β	100.52 ± 0.02°
γ	76.57 ± 0.05°
Cell volume	749.5 ± 0.5 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Goodness-of-fit parameter for all reflections	2.76
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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