Crystallography Open Database

Information card for entry 7047989

Preview

Coordinates	7047989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H98 Cl3 I2 N4 O10
Calculated formula	C78 H95 I N4 O10
Title of publication	Restricting shuttling in bis(imidazolium)…pillar[5]arene rotaxanes using metal coordination.
Authors of publication	Langer, Philipp; Yang, Lixu; Pfeiffer, Constance R.; Lewis, William; Champness, Neil R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	48
Journal issue	1
Pages of publication	58 - 64
a	16.3045 ± 0.0005 Å
b	12.8881 ± 0.0003 Å
c	20.4913 ± 0.0005 Å
α	90°
β	107.067 ± 0.003°
γ	90°
Cell volume	4116.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1761
Residual factor for significantly intense reflections	0.1536
Weighted residual factors for significantly intense reflections	0.379
Weighted residual factors for all reflections included in the refinement	0.4041
Goodness-of-fit parameter for all reflections included in the refinement	1.535
Diffraction radiation probe	x-ray
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
223949 (current)	2019-11-07	cif/ Updating files of 7047987, 7047988, 7047989, 7047990, 7047991, 7047992, 7047993, 7047994, 7047995, 7047996 Original log message: Adding full bibliography for 7047987--7047996.cif.	7047989.cif
211836	2018-11-08	cif/ Adding structures of 7047987, 7047988, 7047989, 7047990, 7047991, 7047992, 7047993, 7047994, 7047995, 7047996 via cif-deposit CGI script.	7047989.cif