Crystallography Open Database

Information card for entry 7242078

7242077 << 7242078 >> 7242079

Preview

Coordinates	7242078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H67 Br O10
Calculated formula	C58 H67 Br O10
SMILES	BrCCCCCCCCOc1c2cc(OCc3ccccc3)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)C2
Title of publication	Concentration-dependent supramolecular self-assembly of A1/A2-asymmetric-difunctionalized pillar[5]arene
Authors of publication	Al-Azemi, Talal F.; Vinodh, Mickey
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	5
Pages of publication	2995 - 3002
a	12.8823 ± 0.0007 Å
b	24.2792 ± 0.0012 Å
c	16.7762 ± 0.0008 Å
α	90°
β	92.983 ± 0.007°
γ	90°
Cell volume	5240 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1599
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1826
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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