Crystallography Open Database

Information card for entry 7234852

Preview

Coordinates	7234852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H126 Er2 N4 O63.5 S8
Calculated formula	C74 H78 Er2 N4 O63.4991 S8
Title of publication	Influence of ortho- and meta-substituted N-heterocyclic dications towards the self-assembly of p-sulfonatocalix[4]arene
Authors of publication	Loh, Sze Le; Sobolev, Alexandre N.; Lim, Siew Huah; Ling, Irene
Journal of publication	CrystEngComm
Year of publication	2020
Journal volume	22
Journal issue	1
Pages of publication	52 - 60
a	15.0362 ± 0.0002 Å
b	17.4614 ± 0.0003 Å
c	21.0544 ± 0.0003 Å
α	100.755 ± 0.001°
β	95.9 ± 0.001°
γ	98.544 ± 0.001°
Cell volume	5321.84 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.1866
Weighted residual factors for all reflections included in the refinement	0.1949
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
257434 (current)	2020-10-06	cif/ Updating files of 7234849, 7234850, 7234851, 7234852, 7234853, 7234854, 7234855, 7234856, 7234857 Original log message: Adding full bibliography for 7234849--7234857.cif.	7234852.cif
247654	2020-02-04	cif/ Updating files of 7234849, 7234850, 7234851, 7234852, 7234853, 7234854, 7234855, 7234856, 7234857 Original log message: Adding full bibliography for 7234849--7234857.cif.	7234852.cif
220524	2019-10-30	cif/ Adding structures of 7234849, 7234850, 7234851, 7234852, 7234853, 7234854, 7234855, 7234856, 7234857 via cif-deposit CGI script.	7234852.cif