Crystallography Open Database

Information card for entry 7128163

Preview

Coordinates	7128163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H42 I2 N8 O6.2
Calculated formula	C45 H42 I2 N8 O6.2
Title of publication	Lithium halide ion-pair recognition with halogen bonding and chalcogen bonding heteroditopic macrocycles.
Authors of publication	Tse, Yuen Cheong; Docker, Andrew; Zhang, Zongyao; Beer, Paul D.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	40
Pages of publication	4950 - 4953
a	25.3739 ± 0.0002 Å
b	27.4143 ± 0.0002 Å
c	14.3651 ± 0.0001 Å
α	90°
β	105.199 ± 0.001°
γ	90°
Cell volume	9642.95 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.081
Weighted residual factors for significantly intense reflections	0.2274
Weighted residual factors for all reflections included in the refinement	0.2347
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265887 (current)	2021-06-05	cif/ Updating files of 7128162, 7128163 Original log message: Adding full bibliography for 7128162--7128163.cif.	7128163.cif
264213	2021-04-16	cif/ Adding structures of 7128162, 7128163 via cif-deposit CGI script.	7128163.cif