Crystallography Open Database

Information card for entry 7046408

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Structure parameters

Formula	C22 H24 Cl2 N6 O8
Calculated formula	C22 H24 Cl2 N6 O8
Title of publication	Tritopic ion-pair receptors based on anion-π interactions for selective CaX<sub>2</sub> binding.
Authors of publication	Luo, Jian; Ao, Yu-Fei; Malm, Christian; Hunger, Johannes; Wang, Qi-Qiang; Wang, De-Xian
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	24
Pages of publication	7883 - 7887
a	11.245 ± 0.002 Å
b	17.678 ± 0.003 Å
c	13.048 ± 0.002 Å
α	90°
β	95.709 ± 0.002°
γ	90°
Cell volume	2580.9 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.0489
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7046408.cif
229224	2019-11-17	cif/ Updating files of 7046407, 7046408, 7046409, 7046410 Original log message: Adding full bibliography for 7046407--7046410.cif.	7046408.cif
207851	2018-05-18	cif/ Adding structures of 7046407, 7046408, 7046409, 7046410 via cif-deposit CGI script.	7046408.cif