Crystallography Open Database

Information card for entry 7158317

Preview

Coordinates	7158317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H53 Ca Cl3 I2 N8 O12
Calculated formula	C31 H53 Ca Cl3 I2 N8 O12
SMILES	n1c2Oc3cccc(Oc4nc(nc(OCC[O]5[Ca]67([O](CCOc(nc1N(CC)CC)n2)CC[O]6CC[O]7CC5)([OH2])([OH2])[OH2])n4)N(CC)CC)c3.[I-].[I-].ClC(Cl)Cl.O
Title of publication	Cation-chloride cotransport mediated by an ion pair transporter.
Authors of publication	Zhu, Jun; Wang, Xu-Dong; Luo, Jian; Ao, Yu-Fei; Wang, Qi-Qiang; Wang, De-Xian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	39
Pages of publication	8586 - 8590
a	15.2822 ± 0.0005 Å
b	20.3116 ± 0.0005 Å
c	16.7995 ± 0.0006 Å
α	90°
β	117.084 ± 0.005°
γ	90°
Cell volume	4642.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
270500 (current)	2021-11-06	cif/ Updating files of 7158317 Original log message: Adding full bibliography for 7158317.cif.	7158317.cif
269306	2021-09-25	cif/ Adding structures of 7158317 via cif-deposit CGI script.	7158317.cif