Crystallography Open Database

Information card for entry 7125388

Preview

Coordinates	7125388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C168 H72 Cl12 F20 N8 O16
Calculated formula	C168 H72 Cl12 F20 N8 O16
Title of publication	meso-Alkylidenyl dibenzihexaphyrins: synthesis and protonation studies.
Authors of publication	Hong, Seong-Jin; Dutta, Ranjan; Kumar, Ravi; He, Qing; Lynch, Vincent M.; Sessler, Jonathan L.; Lee, Chang-Hee
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2019
Journal volume	55
Journal issue	65
Pages of publication	9693 - 9696
a	19.5016 ± 0.0003 Å
b	35.2797 ± 0.0007 Å
c	23.3317 ± 0.0006 Å
α	90°
β	90.269 ± 0.002°
γ	90°
Cell volume	16052.3 ± 0.6 Å³
Cell temperature	99.95 ± 0.18 K
Ambient diffraction temperature	99.95 ± 0.18 K
Number of distinct elements	6
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	0.177
Residual factor for significantly intense reflections	0.0943
Weighted residual factors for significantly intense reflections	0.245
Weighted residual factors for all reflections included in the refinement	0.3053
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237842 (current)	2019-11-24	cif/ Adding structures of 7125385, 7125386, 7125387, 7125388 via cif-deposit CGI script.	7125388.cif