Crystallography Open Database

Information card for entry 4515443

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Structure parameters

Formula	C60 H64 I2 O12
Calculated formula	C60 H64 I2 O12
SMILES	c1c(OC)c(c(cc1OC)OC)Cc1ccc(c2ccccc12)Cc1c(OC)cc(cc1OC)OC.II.c1c(OC)cc(OC)c(c1OC)Cc1ccc(Cc2c(cc(OC)cc2OC)OC)c2ccccc12
Title of publication	Semi-Rigid Molecular-Clip-Based Molecular Crystal Gearshift.
Authors of publication	Wu, Jia-Rui; Li, Bao; Zhang, Jiang-Wei; Yang, Ying-Wei
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	1
Pages of publication	998 - 1003
a	7.9875 ± 0.0015 Å
b	11.333 ± 0.002 Å
c	15.342 ± 0.003 Å
α	82.119 ± 0.004°
β	84.605 ± 0.004°
γ	86.509 ± 0.004°
Cell volume	1368 ± 0.4 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1311
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.2634
Weighted residual factors for all reflections included in the refinement	0.2916
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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