Crystallography Open Database

Information card for entry 7708844

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Coordinates	7708844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H78 O50 S19 Tm6
Calculated formula	C72 H36 O42 S15 Tm6
Title of publication	Benzotrithiophene-based MOFs: interchromophoric interactions affected Ln(iii) crystallization selectivity and optoelectronic properties
Authors of publication	Xie, Feng-Yang; Yang, Qi; Wang, Jia-Si; Yu, Hong-Yi; Li, Yue; Ruan, Wen-Juan
Journal of publication	Dalton Transactions
Year of publication	2021
a	15 ± 0.0008 Å
b	28.3529 ± 0.001 Å
c	17.0305 ± 0.0009 Å
α	90°
β	115.549 ± 0.006°
γ	90°
Cell volume	6534.7 ± 0.6 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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