Crystallography Open Database

Information card for entry 7104118

Preview

Coordinates	7104118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H163 N27 O50
Calculated formula	C90 H159.454 N27 O50
Title of publication	Molecular encapsulation of a discrete (H2O)32 cluster with S6 symmetry in an organic crystalline supermolecule.
Authors of publication	Xu, Wen-Zhi; Sun, Junliang; Huang, Zhi-Tang; Zheng, Qi-Yu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal volume	34
Journal issue	2
Pages of publication	171 - 173
a	19.5542 ± 0.0003 Å
b	19.5542 ± 0.0003 Å
c	19.5316 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	6467.68 ± 0.19 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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