Crystallography Open Database

Information card for entry 7128156

Preview

Coordinates	7128156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H64 N12 O2
Calculated formula	C72 H64 N12 O2
Title of publication	Superphane: a new lantern-like receptor for encapsulation of a water dimer.
Authors of publication	Li, Aimin; Xiong, Shenglun; Zhou, Wei; Zhai, Huijuan; Liu, Yuanchu; He, Qing
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	37
Pages of publication	4496 - 4499
a	12.837 ± 0.0003 Å
b	13.5455 ± 0.0002 Å
c	19.9735 ± 0.0003 Å
α	77.7928 ± 0.0013°
β	73.9712 ± 0.0016°
γ	70.0209 ± 0.0017°
Cell volume	3110.67 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.108
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.2194
Weighted residual factors for all reflections included in the refinement	0.2336
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
265845 (current)	2021-06-05	cif/ Updating files of 7128156 Original log message: Adding full bibliography for 7128156.cif.	7128156.cif
264022	2021-04-10	cif/ Adding structures of 7128156 via cif-deposit CGI script.	7128156.cif