Crystallography Open Database

Information card for entry 7248700

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Coordinates	7248700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H54 Bi2 Br8.49 Cl3.51 N6
Calculated formula	C54 H54 Bi2 Br8.489 Cl3.511 N6
Title of publication	Thermal decomposition of DMSO or DMF solvates: an advanced method for obtaining new hybrid bismuth(III) halides
Authors of publication	Dudko, Ekaterina M.; Buikin, Petr А.; Ilyukhin, Andrey; Korlyukov, Alexander; Dorovatovskii, Pavel; Simonenko, Nikolay P.; Kotov, Vitalii Yu.
Journal of publication	CrystEngComm
Year of publication	2024
a	12.79 ± 0.003 Å
b	14.769 ± 0.004 Å
c	19.156 ± 0.005 Å
α	67.593 ± 0.005°
β	73.276 ± 0.005°
γ	80.529 ± 0.007°
Cell volume	3197.6 ± 1.4 Å³
Cell temperature	140 K
Ambient diffraction temperature	140 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	0.0721
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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