Crystallography Open Database

Information card for entry 1549189

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Coordinates	1549189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H4 Br2 Cl2
Calculated formula	C62 H4 Br2 Cl2
Title of publication	An order‒disorder phase transition in the van der Waals based solvate of C60 and CClBrH2
Authors of publication	Ye, Jin; Barrio, Maria; Céolin, René; Qureshi, Navid; Negrier, Philippe; Rietveld, Ivo B.; Tamarit, Josep Lluís
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	19
Pages of publication	2729
a	9.9153 ± 0.0017 Å
b	17.412 ± 0.004 Å
c	10.0478 ± 0.0017 Å
α	90°
β	101.966 ± 0.009°
γ	90°
Cell volume	1697 ± 0.6 Å³
Cell temperature	303 K
Ambient diffraction temperature	303 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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