Crystallography Open Database

Information card for entry 7225163

Preview

Coordinates	7225163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 Br2 N2 Zn
Calculated formula	C10 H8 Br2 N2 Zn
SMILES	c12cccc[n]1[Zn]([n]1c2cccc1)(Br)Br
Title of publication	Fine-tuning of a thermosalient phase transition by solid solutions
Authors of publication	Nauha, Elisa; Naumov, Panče; Lusi, Matteo
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	25
Pages of publication	4699
a	10.8238 ± 0.0018 Å
b	14.807 ± 0.002 Å
c	7.8103 ± 0.0012 Å
α	90°
β	97.425 ± 0.003°
γ	90°
Cell volume	1241.2 ± 0.3 Å³
Cell temperature	320 ± 2 K
Ambient diffraction temperature	320 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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