Crystallography Open Database

Information card for entry 7126788

Preview

Coordinates	7126788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H68 N12 O3
Calculated formula	C50 H68 N12 O3
SMILES	[nH]1c2C3(c4[nH]c(C(c5[nH]c(C(c6[nH]c(C(c1cc2)(C)C)cc6)(C)CCCCn1nnc(c1)c1cc(ccc1)c1nnn(c1)CCCC3)cc5)(C)C)cc4)C.N(C=O)(C)C.N(C=O)(C)C.O
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	10.454 ± 0.0004 Å
b	11.2457 ± 0.0005 Å
c	22.6586 ± 0.0009 Å
α	77.86 ± 0.002°
β	79.348 ± 0.002°
γ	82.174 ± 0.002°
Cell volume	2546.2 ± 0.18 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297.09 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
256022 (current)	2020-09-06	cif/ Updating files of 7126788, 7126789 Original log message: Adding full bibliography for 7126788--7126789.cif.	7126788.cif
253542	2020-06-30	cif/ Adding structures of 7126788, 7126789 via cif-deposit CGI script.	7126788.cif