Crystallography Open Database

Information card for entry 7126789

Preview

Coordinates	7126789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H80 N12 O5 S
Calculated formula	C53 H80 N12 O5 S
Title of publication	Benzenebistriazole-strapped calix[4]pyrrole: a neutral anion receptor with CH and NH donor groups that exhibits high sulfate binding affinity and selectivity in aqueous solutions.
Authors of publication	He, Ying-Chun; Yan, Yan-Mei; Tong, Hong-Bo; Ren, Zhen-Xing; Wang, Jun-Hong; Zhang, Yong-Bin; Chao, Jian-Bin; Wang, Meng-Liang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	65
Pages of publication	9364 - 9367
a	14.1432 ± 0.0007 Å
b	19.0048 ± 0.0009 Å
c	21.5747 ± 0.0011 Å
α	90°
β	99.75 ± 0.002°
γ	90°
Cell volume	5715.3 ± 0.5 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.113
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.2444
Weighted residual factors for all reflections included in the refinement	0.2695
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
256022 (current)	2020-09-06	cif/ Updating files of 7126788, 7126789 Original log message: Adding full bibliography for 7126788--7126789.cif.	7126789.cif
253542	2020-06-30	cif/ Adding structures of 7126788, 7126789 via cif-deposit CGI script.	7126789.cif