Crystallography Open Database

Information card for entry 7121862

Preview

Coordinates	7121862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H77 F3 N6 O0.29
Calculated formula	C60 H77 F3 N6 O0.294
Title of publication	Unexpected halide anion binding modes in meso-bis-ethynyl picket-calix[4]pyrroles: effects of meso-π (ethynyl) extension.
Authors of publication	Dutta, Ranjan; Firmansyah, Dikhi; Kim, Jihoon; Jo, Hongil; Ok, Kang Min; Lee, Chang-Hee
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	57
Pages of publication	7936 - 7939
a	11.5785 ± 0.0007 Å
b	13.3678 ± 0.0009 Å
c	19.1989 ± 0.001 Å
α	80.99 ± 0.003°
β	73.141 ± 0.003°
γ	82.786 ± 0.004°
Cell volume	2798.7 ± 0.3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
228265 (current)	2019-11-17	cif/ Updating files of 7121861, 7121862, 7121863 Original log message: Adding full bibliography for 7121861--7121863.cif.	7121862.cif
208572	2018-06-21	cif/ Adding structures of 7121861, 7121862, 7121863 via cif-deposit CGI script.	7121862.cif