Crystallography Open Database

Information card for entry 7720703

7720702 << 7720703 >> 7720704

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Coordinates	7720703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H5 Br I N3 O
Calculated formula	C5 H5 Br I N3 O
Title of publication	Pyrazinamide-IBr: An Organic-Inorganic Hybrid Crystal Exhibiting Giant Optical Anisotropy
Authors of publication	Duan, Meng-Fan; Mao, Jiang-Gao; Yang, Bing-Ping
Journal of publication	Dalton Transactions
Year of publication	2026
a	5.0035 ± 0.0003 Å
b	7.5923 ± 0.0005 Å
c	11.9383 ± 0.0009 Å
α	78.114 ± 0.006°
β	82.77 ± 0.006°
γ	81.684 ± 0.006°
Cell volume	436.96 ± 0.05 Å³
Cell temperature	150.15 K
Ambient diffraction temperature	150.15 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	0.0633
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	0.911
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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